3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C31H31ClFN7O2 — CID 158280665

IUPAC3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4F)nc32)nc1
InChIInChI=1S/C31H31ClFN7O2/c1-20-5-4-6-25(32)29(20)39-19-22-17-34-27(36-30(22)40(31(39)41)28-10-9-24(42-3)18-35-28)15-21-7-8-23(16-26(21)33)38-13-11-37(2)12-14-38/h4-10,16-18H,11-15,19H2,1-3H3
InChIKeySGGFSQSGGSWHLE-UHFFFAOYSA-N
MW588.09 g/mol
LogP5.60
Rot. Bonds6

About 3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 158280665) has the molecular formula C31H31ClFN7O2 and a molecular weight of 588.09 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID158280665
Molecular FormulaC31H31ClFN7O2
Molecular Weight588.09 g/mol
Exact Mass587.22
IUPAC Name3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4F)nc32)nc1
InChIInChI=1S/C31H31ClFN7O2/c1-20-5-4-6-25(32)29(20)39-19-22-17-34-27(36-30(22)40(31(39)41)28-10-9-24(42-3)18-35-28)15-21-7-8-23(16-26(21)33)38-13-11-37(2)12-14-38/h4-10,16-18H,11-15,19H2,1-3H3
InChIKeySGGFSQSGGSWHLE-UHFFFAOYSA-N
XLogP5.60
TPSA77.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.09
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 158280665) is 3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4F)nc32)nc1.
What is the InChIKey of 3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is SGGFSQSGGSWHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN7O2/c1-20-5-4-6-25(32)29(20)39-19-22-17-34-27(36-30(22)40(31(39)41)28-10-9-24(42-3)18-35-28)15-21-7-8-23(16-26(21)33)38-13-11-37(2)12-14-38/h4-10,16-18H,11-15,19H2,1-3H3.
What are the key properties of 3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 588.09 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methylphenyl)-7-[[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 158280665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).