3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one

C41H29F4N9O3 — CID 123779077

IUPAC3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2cc(F)c(Cn3cnc4nc(CN(C)c5cc(-c6cc(F)c(Cn7cnc8ncccc8c7=O)c(F)c6)ccn5)ccc4c3=O)c(F)c2)ccn1
InChIInChI=1S/C41H29F4N9O3/c1-52(36-16-23(7-10-46-36)25-12-32(42)30(33(43)13-25)19-53-21-49-38-28(40(53)55)4-3-9-48-38)18-27-5-6-29-39(51-27)50-22-54(41(29)56)20-31-34(44)14-26(15-35(31)45)24-8-11-47-37(17-24)57-2/h3-17,21-22H,18-20H2,1-2H3
InChIKeyXAFHDRSXZRHCTG-UHFFFAOYSA-N
MW771.74 g/mol
LogP6.32
Rot. Bonds10

About 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one

3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 123779077) has the molecular formula C41H29F4N9O3 and a molecular weight of 771.74 g/mol. Its IUPAC name is 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID123779077
Molecular FormulaC41H29F4N9O3
Molecular Weight771.74 g/mol
Exact Mass771.23
IUPAC Name3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2cc(F)c(Cn3cnc4nc(CN(C)c5cc(-c6cc(F)c(Cn7cnc8ncccc8c7=O)c(F)c6)ccn5)ccc4c3=O)c(F)c2)ccn1
InChIInChI=1S/C41H29F4N9O3/c1-52(36-16-23(7-10-46-36)25-12-32(42)30(33(43)13-25)19-53-21-49-38-28(40(53)55)4-3-9-48-38)18-27-5-6-29-39(51-27)50-22-54(41(29)56)20-31-34(44)14-26(15-35(31)45)24-8-11-47-37(17-24)57-2/h3-17,21-22H,18-20H2,1-2H3
InChIKeyXAFHDRSXZRHCTG-UHFFFAOYSA-N
XLogP6.32
TPSA133.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.74
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nbi-74330
CID 45784923
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(1-isopropylpiperidin-4-yl)acetamide
CID 46883308
3-amino-N-[4-(2-amino-6-methoxy-4-pyridinyl)-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 68184638
rac-NBI-74330
CID 10167713
[4-[6-Amino-5-(6-methoxy-3-pyridyl)-3-pyridyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 53311068
2-((3-fluorobenzyl)oxy)-6-(5-fluoropyridin-2-yl)-7,8-dihydro-1,6-naphthyridin-5(6H)-one
CID 68008606
[3-[6-[6-Methoxy-5-(trifluoromethyl)pyridin-3-yl]quinazolin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 89517065
[5-[6-(6-Methoxy-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 89517226
3-(4-methoxybenzyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-4(3H)-one
CID 3239664
(2-(4-Methoxyphenyl)quinolin-4-yl)(4-(pyridin-2-yl)piperazin-1-yl)methanone
CID 3245904
N-(4-methoxyphenyl)-N-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 6621056
4-[4-(2-Methoxyphenyl)piperazine-1-carbonyl]-1-(piperidin-1-yl)isoquinoline
CID 16031305

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one (CID 123779077) is 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one is COc1cc(-c2cc(F)c(Cn3cnc4nc(CN(C)c5cc(-c6cc(F)c(Cn7cnc8ncccc8c7=O)c(F)c6)ccn5)ccc4c3=O)c(F)c2)ccn1.
What is the InChIKey of 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is XAFHDRSXZRHCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29F4N9O3/c1-52(36-16-23(7-10-46-36)25-12-32(42)30(33(43)13-25)19-53-21-49-38-28(40(53)55)4-3-9-48-38)18-27-5-6-29-39(51-27)50-22-54(41(29)56)20-31-34(44)14-26(15-35(31)45)24-8-11-47-37(17-24)57-2/h3-17,21-22H,18-20H2,1-2H3.
What are the key properties of 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one?
3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 771.74 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3,5-difluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 123779077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).