2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

C41H41F3N12O3 — CID 157318123

IUPAC2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESCN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCNC5=O)n3)c2)CC1.O=C1NCCc2[nH]c(-c3ccnc(Nc4ccccc4)n3)cc21
InChIInChI=1S/C24H26F3N7O2.C17H15N5O/c1-32-9-11-34(12-10-32)15-3-4-21(36-24(25,26)27)18(13-15)31-23-29-7-5-17(30-23)20-14-16-19(33(20)2)6-8-28-22(16)35;23-16-12-10-15(21-13(12)6-8-18-16)14-7-9-19-17(22-14)20-11-4-2-1-3-5-11/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,28,35)(H,29,30,31);1-5,7,9-10,21H,6,8H2,(H,18,23)(H,19,20,22)
InChIKeyBDVQRKPCPWSBJH-UHFFFAOYSA-N
MW806.85 g/mol
LogP5.66
Rot. Bonds8

About 2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 157318123) has the molecular formula C41H41F3N12O3 and a molecular weight of 806.85 g/mol. Its IUPAC name is 2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID157318123
Molecular FormulaC41H41F3N12O3
Molecular Weight806.85 g/mol
Exact Mass806.34
IUPAC Name2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
SMILESCN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCNC5=O)n3)c2)CC1.O=C1NCCc2[nH]c(-c3ccnc(Nc4ccccc4)n3)cc21
InChIInChI=1S/C24H26F3N7O2.C17H15N5O/c1-32-9-11-34(12-10-32)15-3-4-21(36-24(25,26)27)18(13-15)31-23-29-7-5-17(30-23)20-14-16-19(33(20)2)6-8-28-22(16)35;23-16-12-10-15(21-13(12)6-8-18-16)14-7-9-19-17(22-14)20-11-4-2-1-3-5-11/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,28,35)(H,29,30,31);1-5,7,9-10,21H,6,8H2,(H,18,23)(H,19,20,22)
InChIKeyBDVQRKPCPWSBJH-UHFFFAOYSA-N
XLogP5.66
TPSA170.25 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.85
LogP ≤ 55.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one with MolForge

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Related Compounds

1,5,6,7-Tetrahydro-1-methyl-2-[2-[[5-(4-methyl-1-piperazinyl)-2-(trifluoromethoxy)phenyl]amino]-4-pyrimidinyl]-4H-pyrrolo[3,2-c]pyridin-4-one
CID 25210579
2-fluoro-6-({2-[(5-methoxy-1-{3-[4-(propan-2-yl)piperazin-1-yl]propanoyl}-2,3-dihydro-1H-indol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)benzamide
CID 25218587
1-Methyl-5-(2-{[5-(4-Methylpiperazin-1-Yl)-2-(Trifluoromethoxy)phenyl]amino}pyrimidin-4-Yl)-1h-Pyrrole-3-Carboxamide
CID 54759168
2-fluoro-6-{[2-({2-methoxy-5-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218564
2-[2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 166626802
2-[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 166626903
2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
CID 54582876
2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 54585793
(7S)-2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 54585795
(7R)-2-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 54585796
1-(2-Hydroxyethyl)-5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide
CID 57391650
Methyl-2-{2-[5-(4-methyl-piperazin-1-yl)-2-trifluoromethoxy-phenylamino]-pyrimidin-4-yl}-4-oxo-1,4,6,7-tetrahydro-pyrrolo[3,2-c]pyridine-5-carboxylic acid tert-butyl ester
CID 57391651

Frequently Asked Questions

What is the IUPAC name of 2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (CID 157318123) is 2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCNC5=O)n3)c2)CC1.O=C1NCCc2[nH]c(-c3ccnc(Nc4ccccc4)n3)cc21.
What is the InChIKey of 2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is BDVQRKPCPWSBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2.C17H15N5O/c1-32-9-11-34(12-10-32)15-3-4-21(36-24(25,26)27)18(13-15)31-23-29-7-5-17(30-23)20-14-16-19(33(20)2)6-8-28-22(16)35;23-16-12-10-15(21-13(12)6-8-18-16)14-7-9-19-17(22-14)20-11-4-2-1-3-5-11/h3-5,7,13-14H,6,8-12H2,1-2H3,(H,28,35)(H,29,30,31);1-5,7,9-10,21H,6,8H2,(H,18,23)(H,19,20,22).
What are the key properties of 2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?
2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 806.85 g/mol, XLogP of 5.66, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilinopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 157318123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).