N-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide

C42H33F4N9O3 — CID 123418379

IUPACN-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide
SMILESCOc1cc(-c2cc(F)c(Cn3cnc4cc(CN(C)c5cc(-c6cc(F)c(CN(C=O)/C=N/c7cccnc7C)c(F)c6)ccn5)cnc4c3=O)c(F)c2)ccn1
InChIInChI=1S/C42H33F4N9O3/c1-25-37(5-4-8-47-25)51-22-54(24-56)20-31-33(43)12-29(13-34(31)44)27-6-9-48-39(16-27)53(2)19-26-11-38-41(50-18-26)42(57)55(23-52-38)21-32-35(45)14-30(15-36(32)46)28-7-10-49-40(17-28)58-3/h4-18,22-24H,19-21H2,1-3H3/b51-22+
InChIKeyVLENFRCNTMCTQE-UMNNSLLGSA-N
MW787.78 g/mol
LogP7.19
Rot. Bonds13

About N-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide

N-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide (PubChem CID 123418379) has the molecular formula C42H33F4N9O3 and a molecular weight of 787.78 g/mol. Its IUPAC name is N-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide.

Molecular Properties

Compound NameN-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide
PubChem CID123418379
Molecular FormulaC42H33F4N9O3
Molecular Weight787.78 g/mol
Exact Mass787.26
IUPAC NameN-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide
SMILESCOc1cc(-c2cc(F)c(Cn3cnc4cc(CN(C)c5cc(-c6cc(F)c(CN(C=O)/C=N/c7cccnc7C)c(F)c6)ccn5)cnc4c3=O)c(F)c2)ccn1
InChIInChI=1S/C42H33F4N9O3/c1-25-37(5-4-8-47-25)51-22-54(24-56)20-31-33(43)12-29(13-34(31)44)27-6-9-48-39(16-27)53(2)19-26-11-38-41(50-18-26)42(57)55(23-52-38)21-32-35(45)14-30(15-36(32)46)28-7-10-49-40(17-28)58-3/h4-18,22-24H,19-21H2,1-3H3/b51-22+
InChIKeyVLENFRCNTMCTQE-UMNNSLLGSA-N
XLogP7.19
TPSA131.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.78
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide with MolForge

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Launch Full Analysis

Related Compounds

3-amino-N-[4-(2-amino-6-methoxy-4-pyridinyl)-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68184638
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropteridin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 46883302
3-amino-N-(3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl)-6-(6-methoxy-3-(trifluoromethyl)pyridin-2-yl)pyrazine-2-carboxamide
CID 118875823
11-Ethyl-2-(6-methoxypyridin-3-yl)-5-methyl-5,11-dihydro-6H-dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one
CID 463192
US11098063, Example 71
CID 153475156
6-(2-Methoxy-3-pyridinyl)-3-(pyridin-2-ylmethyl)pyrido[3,2-d]pyrimidin-4-one
CID 134810910
N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]-N-methyl-5,6,7,8-tetrahydro-1,8-naphthyridine-2-carboxamide
CID 16064858
3-cyclohexyl-N-(5-fluoro-2-pyridinyl)-2-(6-methoxy-4-oxopyrido[3,2-d]pyrimidin-3-yl)propanamide
CID 67486074
3-amino-N-[4-(6-amino-4-methoxy-2-pyridinyl)-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68184644
[4-[6-(3-Chloro-4-pyridinyl)-5-(3-fluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 71199850
2-[[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl-(pyridin-3-ylcarbamoyl)amino]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyridin-4-ylacetamide
CID 89396941
6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[[5-(6-methoxy-2-pyridinyl)-3-pyridinyl]amino]pyridine-3-carboxamide
CID 89536453

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide?
The IUPAC name of N-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide (CID 123418379) is N-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide.
What is the SMILES notation for N-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide?
The canonical SMILES for N-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide is COc1cc(-c2cc(F)c(Cn3cnc4cc(CN(C)c5cc(-c6cc(F)c(CN(C=O)/C=N/c7cccnc7C)c(F)c6)ccn5)cnc4c3=O)c(F)c2)ccn1.
What is the InChIKey of N-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide?
The InChIKey is VLENFRCNTMCTQE-UMNNSLLGSA-N. The full InChI is InChI=1S/C42H33F4N9O3/c1-25-37(5-4-8-47-25)51-22-54(24-56)20-31-33(43)12-29(13-34(31)44)27-6-9-48-39(16-27)53(2)19-26-11-38-41(50-18-26)42(57)55(23-52-38)21-32-35(45)14-30(15-36(32)46)28-7-10-49-40(17-28)58-3/h4-18,22-24H,19-21H2,1-3H3/b51-22+.
What are the key properties of N-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide?
N-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide has a molecular weight of 787.78 g/mol, XLogP of 7.19, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[[3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-4-oxopyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]-4-pyridinyl]-2,6-difluorophenyl]methyl]-N-[(2-methyl-3-pyridinyl)iminomethyl]formamide is sourced from PubChem (CID 123418379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).