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

C41H31F2N9O3 — CID 123835760

IUPAC3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3-fluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2ccc(Cn3cnc4nc(CN(C)c5cc(-c6ccc(Cn7cnc8ncccc8c7=O)c(F)c6)ccn5)ccc4c3=O)c(F)c2)ccn1
InChIInChI=1S/C41H31F2N9O3/c1-50(36-18-27(11-14-44-36)25-5-7-29(34(42)16-25)20-51-23-47-38-32(40(51)53)4-3-13-46-38)22-31-9-10-33-39(49-31)48-24-52(41(33)54)21-30-8-6-26(17-35(30)43)28-12-15-45-37(19-28)55-2/h3-19,23-24H,20-22H2,1-2H3
InChIKeyXTTFTBIREPTCHI-UHFFFAOYSA-N
MW735.76 g/mol
LogP6.04
Rot. Bonds10

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

3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3-fluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 123835760) has the molecular formula C41H31F2N9O3 and a molecular weight of 735.76 g/mol. Its IUPAC name is 3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3-fluoro-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-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3-fluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID123835760
Molecular FormulaC41H31F2N9O3
Molecular Weight735.76 g/mol
Exact Mass735.25
IUPAC Name3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3-fluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2ccc(Cn3cnc4nc(CN(C)c5cc(-c6ccc(Cn7cnc8ncccc8c7=O)c(F)c6)ccn5)ccc4c3=O)c(F)c2)ccn1
InChIInChI=1S/C41H31F2N9O3/c1-50(36-18-27(11-14-44-36)25-5-7-29(34(42)16-25)20-51-23-47-38-32(40(51)53)4-3-13-46-38)22-31-9-10-33-39(49-31)48-24-52(41(33)54)21-30-8-6-26(17-35(30)43)28-12-15-45-37(19-28)55-2/h3-19,23-24H,20-22H2,1-2H3
InChIKeyXTTFTBIREPTCHI-UHFFFAOYSA-N
XLogP6.04
TPSA133.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.76
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Launch Full Analysis

Related Compounds

Amg-487
CID 24957182
Nbi-74330
CID 45784923
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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-fluorophenoxy)methyl)-6-(5-fluoropyridin-2-yl)-7,8-dihydro-1,6-naphthyridin-5(6H)-one
CID 68008189
2-((3-fluorobenzyl)oxy)-6-(5-fluoropyridin-2-yl)-7,8-dihydro-1,6-naphthyridin-5(6H)-one
CID 68008606
1-[4-[3-[6-(6-Methoxy-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
CID 71548718
[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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3-fluoro-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-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3-fluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one (CID 123835760) is 3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3-fluoro-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-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3-fluoro-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-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3-fluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one is COc1cc(-c2ccc(Cn3cnc4nc(CN(C)c5cc(-c6ccc(Cn7cnc8ncccc8c7=O)c(F)c6)ccn5)ccc4c3=O)c(F)c2)ccn1.
What is the InChIKey of 3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3-fluoro-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 XTTFTBIREPTCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31F2N9O3/c1-50(36-18-27(11-14-44-36)25-5-7-29(34(42)16-25)20-51-23-47-38-32(40(51)53)4-3-13-46-38)22-31-9-10-33-39(49-31)48-24-52(41(33)54)21-30-8-6-26(17-35(30)43)28-12-15-45-37(19-28)55-2/h3-19,23-24H,20-22H2,1-2H3.
What are the key properties of 3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3-fluoro-4-[(4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]phenyl]-2-pyridinyl]-methylamino]methyl]pyrido[2,3-d]pyrimidin-4-one?
3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3-fluoro-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 735.76 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]-7-[[[4-[3-fluoro-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 123835760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).