7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide

C141H132Cl4F6N38O12 — CID 157110291

IUPAC7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESC=C1COc2ccc(C(C)Nc3c4ncnc(C(=O)NCc5ccc(F)c(C)c5)c4nn3C)cc2N1.CC(=O)c1ccc2c(c1)CCC2NC1=CNC2C(C(=O)NCc3ccnc(C(F)(F)F)c3)=NC=NC12.CN1N/C(=N\Cc2ccccc2)C2N=CN=C(C(=O)NCc3ccc(F)c(Cl)c3)C21.Cc1ccc(CNC2=CN(C)C3C(C(=O)NCc4ccc5c(c4)NC(=O)CO5)=NC=NC23)cc1Cl.Cc1ccc(CNc2c3ncnc(C(=O)NCc4ccc(F)c(Cl)c4)c3nn2C)cc1Cl.O=C1COc2ccc(CNC(=O)c3ncnc4c(NCc5ccccc5)n[nH]c34)cc2N1
InChIInChI=1S/C26H26FN7O2.C25H25ClN6O3.C25H23F3N6O2.C22H19Cl2FN6O.C22H19N7O3.C21H20ClFN6O/c1-14-9-17(5-7-19(14)27)11-28-26(35)24-22-23(29-13-30-24)25(34(4)33-22)32-16(3)18-6-8-21-20(10-18)31-15(2)12-36-21;1-14-3-4-15(7-17(14)26)9-27-19-11-32(2)24-22(19)29-13-30-23(24)25(34)28-10-16-5-6-20-18(8-16)31-21(33)12-35-20;1-13(35)15-2-4-17-16(9-15)3-5-18(17)34-19-11-30-22-21(19)32-12-33-23(22)24(36)31-10-14-6-7-29-20(8-14)25(26,27)28;1-12-3-4-13(7-15(12)23)9-26-21-19-18(30-31(21)2)20(29-11-28-19)22(32)27-10-14-5-6-17(25)16(24)8-14;30-17-11-32-16-7-6-14(8-15(16)27-17)10-24-22(31)20-18-19(25-12-26-20)21(29-28-18)23-9-13-4-2-1-3-5-13;1-29-19-17(20(28-29)24-10-13-5-3-2-4-6-13)26-12-27-18(19)21(30)25-11-14-7-8-16(23)15(22)9-14/h5-10,13,16,31-32H,2,11-12H2,1,3-4H3,(H,28,35);3-8,11,13,22,24,27H,9-10,12H2,1-2H3,(H,28,34)(H,31,33);2,4,6-9,11-12,18,21-22,30,34H,3,5,10H2,1H3,(H,31,36);3-8,11,26H,9-10H2,1-2H3,(H,27,32);1-8,12H,9-11H2,(H,24,31)(H,27,30)(H2,23,28,29);2-9,12,17,19H,10-11H2,1H3,(H,24,28)(H,25,30)
InChIKeyAGTQNWHSSYBXSJ-UHFFFAOYSA-N
MW2806.66 g/mol
LogP18.73
Rot. Bonds35

About 7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide

7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 157110291) has the molecular formula C141H132Cl4F6N38O12 and a molecular weight of 2806.66 g/mol. Its IUPAC name is 7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID157110291
Molecular FormulaC141H132Cl4F6N38O12
Molecular Weight2806.66 g/mol
Exact Mass2802.95
IUPAC Name7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESC=C1COc2ccc(C(C)Nc3c4ncnc(C(=O)NCc5ccc(F)c(C)c5)c4nn3C)cc2N1.CC(=O)c1ccc2c(c1)CCC2NC1=CNC2C(C(=O)NCc3ccnc(C(F)(F)F)c3)=NC=NC12.CN1N/C(=N\Cc2ccccc2)C2N=CN=C(C(=O)NCc3ccc(F)c(Cl)c3)C21.Cc1ccc(CNC2=CN(C)C3C(C(=O)NCc4ccc5c(c4)NC(=O)CO5)=NC=NC23)cc1Cl.Cc1ccc(CNc2c3ncnc(C(=O)NCc4ccc(F)c(Cl)c4)c3nn2C)cc1Cl.O=C1COc2ccc(CNC(=O)c3ncnc4c(NCc5ccccc5)n[nH]c34)cc2N1
InChIInChI=1S/C26H26FN7O2.C25H25ClN6O3.C25H23F3N6O2.C22H19Cl2FN6O.C22H19N7O3.C21H20ClFN6O/c1-14-9-17(5-7-19(14)27)11-28-26(35)24-22-23(29-13-30-24)25(34(4)33-22)32-16(3)18-6-8-21-20(10-18)31-15(2)12-36-21;1-14-3-4-15(7-17(14)26)9-27-19-11-32(2)24-22(19)29-13-30-23(24)25(34)28-10-16-5-6-20-18(8-16)31-21(33)12-35-20;1-13(35)15-2-4-17-16(9-15)3-5-18(17)34-19-11-30-22-21(19)32-12-33-23(22)24(36)31-10-14-6-7-29-20(8-14)25(26,27)28;1-12-3-4-13(7-15(12)23)9-26-21-19-18(30-31(21)2)20(29-11-28-19)22(32)27-10-14-5-6-17(25)16(24)8-14;30-17-11-32-16-7-6-14(8-15(16)27-17)10-24-22(31)20-18-19(25-12-26-20)21(29-28-18)23-9-13-4-2-1-3-5-13;1-29-19-17(20(28-29)24-10-13-5-3-2-4-6-13)26-12-27-18(19)21(30)25-11-14-7-8-16(23)15(22)9-14/h5-10,13,16,31-32H,2,11-12H2,1,3-4H3,(H,28,35);3-8,11,13,22,24,27H,9-10,12H2,1-2H3,(H,28,34)(H,31,33);2,4,6-9,11-12,18,21-22,30,34H,3,5,10H2,1H3,(H,31,36);3-8,11,26H,9-10H2,1-2H3,(H,27,32);1-8,12H,9-11H2,(H,24,31)(H,27,30)(H2,23,28,29);2-9,12,17,19H,10-11H2,1H3,(H,24,28)(H,25,30)
InChIKeyAGTQNWHSSYBXSJ-UHFFFAOYSA-N
XLogP18.73
TPSA621.35 Ų
H-Bond Donors17
H-Bond Acceptors40
Rotatable Bonds35
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002806.66
LogP ≤ 518.73
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-(2-oxopropylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90923557
7-(benzylamino)-5-methyl-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide;1-[[2-methyl-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[4,3-d]pyrimidin-3-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91009855
CID 157057769
CID 157057769
CID 157116233
CID 157116233
CID 157124869
CID 157124869
CID 157216748
CID 157216748
CID 157264906
CID 157264906
CID 157268887
CID 157268887
7-N-[(4-acetylphenyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 157273992
CID 157284297
CID 157284297
CID 157289626
CID 157289626
CID 157289956
CID 157289956

Frequently Asked Questions

What is the IUPAC name of 7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 157110291) is 7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide is C=C1COc2ccc(C(C)Nc3c4ncnc(C(=O)NCc5ccc(F)c(C)c5)c4nn3C)cc2N1.CC(=O)c1ccc2c(c1)CCC2NC1=CNC2C(C(=O)NCc3ccnc(C(F)(F)F)c3)=NC=NC12.CN1N/C(=N\Cc2ccccc2)C2N=CN=C(C(=O)NCc3ccc(F)c(Cl)c3)C21.Cc1ccc(CNC2=CN(C)C3C(C(=O)NCc4ccc5c(c4)NC(=O)CO5)=NC=NC23)cc1Cl.Cc1ccc(CNc2c3ncnc(C(=O)NCc4ccc(F)c(Cl)c4)c3nn2C)cc1Cl.O=C1COc2ccc(CNC(=O)c3ncnc4c(NCc5ccccc5)n[nH]c34)cc2N1.
What is the InChIKey of 7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is AGTQNWHSSYBXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2.C25H25ClN6O3.C25H23F3N6O2.C22H19Cl2FN6O.C22H19N7O3.C21H20ClFN6O/c1-14-9-17(5-7-19(14)27)11-28-26(35)24-22-23(29-13-30-24)25(34(4)33-22)32-16(3)18-6-8-21-20(10-18)31-15(2)12-36-21;1-14-3-4-15(7-17(14)26)9-27-19-11-32(2)24-22(19)29-13-30-23(24)25(34)28-10-16-5-6-20-18(8-16)31-21(33)12-35-20;1-13(35)15-2-4-17-16(9-15)3-5-18(17)34-19-11-30-22-21(19)32-12-33-23(22)24(36)31-10-14-6-7-29-20(8-14)25(26,27)28;1-12-3-4-13(7-15(12)23)9-26-21-19-18(30-31(21)2)20(29-11-28-19)22(32)27-10-14-5-6-17(25)16(24)8-14;30-17-11-32-16-7-6-14(8-15(16)27-17)10-24-22(31)20-18-19(25-12-26-20)21(29-28-18)23-9-13-4-2-1-3-5-13;1-29-19-17(20(28-29)24-10-13-5-3-2-4-6-13)26-12-27-18(19)21(30)25-11-14-7-8-16(23)15(22)9-14/h5-10,13,16,31-32H,2,11-12H2,1,3-4H3,(H,28,35);3-8,11,13,22,24,27H,9-10,12H2,1-2H3,(H,28,34)(H,31,33);2,4,6-9,11-12,18,21-22,30,34H,3,5,10H2,1H3,(H,31,36);3-8,11,26H,9-10H2,1-2H3,(H,27,32);1-8,12H,9-11H2,(H,24,31)(H,27,30)(H2,23,28,29);2-9,12,17,19H,10-11H2,1H3,(H,24,28)(H,25,30).
What are the key properties of 7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide?
7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 2806.66 g/mol, XLogP of 18.73, 35 rotatable bonds, 17 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,7a-dihydro-4aH-pyrrolo[3,2-d]pyrimidine-4-carboxamide;3-(benzylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-benzylimino-N-[(3-chloro-4-fluorophenyl)methyl]-1-methyl-3a,7a-dihydro-2H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;N-[(3-chloro-4-fluorophenyl)methyl]-3-[(3-chloro-4-methylphenyl)methylamino]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(3-chloro-4-methylphenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-4a,7a-dihydropyrrolo[3,2-d]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 157110291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).