N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane

C111H144F5N25O11S — CID 157398956

IUPACN-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
SMILESCC(F)(F)c1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.CC1(C)c2cnc(NC3CCCOC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NC(c1ccccc1)C(F)(F)F.Cc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.Cc1ccccc1CNC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C.S
InChIInChI=1S/C23H29F2N5O2.C22H26F3N5O2.C22H29N5O3.2C22H29N5O2.H2S/c1-22(2)18-13-26-20(28-17-8-10-32-11-9-17)29-19(18)14-30(22)21(31)27-12-15-4-6-16(7-5-15)23(3,24)25;1-21(2)16-12-26-19(27-15-8-10-32-11-9-15)28-17(16)13-30(21)20(31)29-18(22(23,24)25)14-6-4-3-5-7-14;1-22(2)17-11-23-20(24-16-9-6-10-30-14-16)25-18(17)12-27(22)21(29)26-19(13-28)15-7-4-3-5-8-15;1-15-4-6-16(7-5-15)12-24-21(28)27-14-19-18(22(27,2)3)13-23-20(26-19)25-17-8-10-29-11-9-17;1-15-6-4-5-7-16(15)12-24-21(28)27-14-19-18(22(27,2)3)13-23-20(26-19)25-17-8-10-29-11-9-17;/h4-7,13,17H,8-12,14H2,1-3H3,(H,27,31)(H,26,28,29);3-7,12,15,18H,8-11,13H2,1-2H3,(H,29,31)(H,26,27,28);3-5,7-8,11,16,19,28H,6,9-10,12-14H2,1-2H3,(H,26,29)(H,23,24,25);2*4-7,13,17H,8-12,14H2,1-3H3,(H,24,28)(H,23,25,26);1H2/t;;16?,19-;;;/m..1.../s1
InChIKeyBMXKKKRBCCBXPX-YMWVPJOYSA-N
MW2131.59 g/mol
LogP17.62
Rot. Bonds22

About N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane

N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane (PubChem CID 157398956) has the molecular formula C111H144F5N25O11S and a molecular weight of 2131.59 g/mol. Its IUPAC name is N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane.

Molecular Properties

Compound NameN-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
PubChem CID157398956
Molecular FormulaC111H144F5N25O11S
Molecular Weight2131.59 g/mol
Exact Mass2130.11
IUPAC NameN-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
SMILESCC(F)(F)c1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.CC1(C)c2cnc(NC3CCCOC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NC(c1ccccc1)C(F)(F)F.Cc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.Cc1ccccc1CNC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C.S
InChIInChI=1S/C23H29F2N5O2.C22H26F3N5O2.C22H29N5O3.2C22H29N5O2.H2S/c1-22(2)18-13-26-20(28-17-8-10-32-11-9-17)29-19(18)14-30(22)21(31)27-12-15-4-6-16(7-5-15)23(3,24)25;1-21(2)16-12-26-19(27-15-8-10-32-11-9-15)28-17(16)13-30(21)20(31)29-18(22(23,24)25)14-6-4-3-5-7-14;1-22(2)17-11-23-20(24-16-9-6-10-30-14-16)25-18(17)12-27(22)21(29)26-19(13-28)15-7-4-3-5-8-15;1-15-4-6-16(7-5-15)12-24-21(28)27-14-19-18(22(27,2)3)13-23-20(26-19)25-17-8-10-29-11-9-17;1-15-6-4-5-7-16(15)12-24-21(28)27-14-19-18(22(27,2)3)13-23-20(26-19)25-17-8-10-29-11-9-17;/h4-7,13,17H,8-12,14H2,1-3H3,(H,27,31)(H,26,28,29);3-7,12,15,18H,8-11,13H2,1-2H3,(H,29,31)(H,26,27,28);3-5,7-8,11,16,19,28H,6,9-10,12-14H2,1-2H3,(H,26,29)(H,23,24,25);2*4-7,13,17H,8-12,14H2,1-3H3,(H,24,28)(H,23,25,26);1H2/t;;16?,19-;;;/m..1.../s1
InChIKeyBMXKKKRBCCBXPX-YMWVPJOYSA-N
XLogP17.62
TPSA417.13 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002131.59
LogP ≤ 517.62
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Analyze N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane with MolForge

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Related Compounds

2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;1-(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-(1-methylazetidin-3-yl)ethanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
CID 157471438
N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-ethynylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
CID 158058737
2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pyrrolidin-1-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158064534
1-cyclopentyl-4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one;6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[3-methyl-1-(2H-tetrazol-5-yl)butyl]pyrimidin-4-amine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]ethanol;1-[[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]methyl]pyrrolidin-2-one;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine;5-fluoro-N-[(4-methyloxan-4-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 159140916
2-[2-(3-Fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
CID 159809291
8-(dimethylamino)-3-[2-morpholin-4-yl-4-(trifluoromethyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(2-hydroxyethyl)pyrimidine-2-carboxamide;5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carboxamide;8-(dimethylamino)-8-phenyl-3-(2-pyridin-3-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-(2-pyridin-4-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one
CID 160345454
2-anilino-N-[1-(dimethylamino)propan-2-yl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-anilino-5,5-dimethyl-N-(1-methylazetidin-3-yl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;(2-anilino-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl)-(2-benzyl-4-methylpiperazin-1-yl)methanone;2-(cyclopropylmethylamino)-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(3,3-difluorocyclobutyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
CID 161079825
3-[2-[Benzyl(methyl)amino]pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-[2-(3-hydroxypropyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
CID 161497903
5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
CID 162015893
CID 163877765
CID 163877765
2-[2-(3,3-Difluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one
CID 167617061
CID 167625904
CID 167625904

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?
The IUPAC name of N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane (CID 157398956) is N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane.
What is the SMILES notation for N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?
The canonical SMILES for N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane is CC(F)(F)c1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.CC1(C)c2cnc(NC3CCCOC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NC(c1ccccc1)C(F)(F)F.Cc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.Cc1ccccc1CNC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C.S.
What is the InChIKey of N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?
The InChIKey is BMXKKKRBCCBXPX-YMWVPJOYSA-N. The full InChI is InChI=1S/C23H29F2N5O2.C22H26F3N5O2.C22H29N5O3.2C22H29N5O2.H2S/c1-22(2)18-13-26-20(28-17-8-10-32-11-9-17)29-19(18)14-30(22)21(31)27-12-15-4-6-16(7-5-15)23(3,24)25;1-21(2)16-12-26-19(27-15-8-10-32-11-9-15)28-17(16)13-30(21)20(31)29-18(22(23,24)25)14-6-4-3-5-7-14;1-22(2)17-11-23-20(24-16-9-6-10-30-14-16)25-18(17)12-27(22)21(29)26-19(13-28)15-7-4-3-5-8-15;1-15-4-6-16(7-5-15)12-24-21(28)27-14-19-18(22(27,2)3)13-23-20(26-19)25-17-8-10-29-11-9-17;1-15-6-4-5-7-16(15)12-24-21(28)27-14-19-18(22(27,2)3)13-23-20(26-19)25-17-8-10-29-11-9-17;/h4-7,13,17H,8-12,14H2,1-3H3,(H,27,31)(H,26,28,29);3-7,12,15,18H,8-11,13H2,1-2H3,(H,29,31)(H,26,27,28);3-5,7-8,11,16,19,28H,6,9-10,12-14H2,1-2H3,(H,26,29)(H,23,24,25);2*4-7,13,17H,8-12,14H2,1-3H3,(H,24,28)(H,23,25,26);1H2/t;;16?,19-;;;/m..1.../s1.
What are the key properties of N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?
N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane has a molecular weight of 2131.59 g/mol, XLogP of 17.62, 22 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(2-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane is sourced from PubChem (CID 157398956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).