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

C31H33ClN8O2 — CID 145438632

IUPAC3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(CN5CCN(C)CC5)cc4)nc32)nc1
InChIInChI=1S/C31H33ClN8O2/c1-21-5-4-6-26(32)28(21)39-20-23-17-34-30(36-29(23)40(31(39)41)27-12-11-25(42-3)18-33-27)35-24-9-7-22(8-10-24)19-38-15-13-37(2)14-16-38/h4-12,17-18H,13-16,19-20H2,1-3H3,(H,34,35,36)
InChIKeyHYXSJJJHLKHWKH-UHFFFAOYSA-N
MW585.11 g/mol
LogP5.61
Rot. Bonds7

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

3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 145438632) has the molecular formula C31H33ClN8O2 and a molecular weight of 585.11 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID145438632
Molecular FormulaC31H33ClN8O2
Molecular Weight585.11 g/mol
Exact Mass584.24
IUPAC Name3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(CN5CCN(C)CC5)cc4)nc32)nc1
InChIInChI=1S/C31H33ClN8O2/c1-21-5-4-6-26(32)28(21)39-20-23-17-34-30(36-29(23)40(31(39)41)27-12-11-25(42-3)18-33-27)35-24-9-7-22(8-10-24)19-38-15-13-37(2)14-16-38/h4-12,17-18H,13-16,19-20H2,1-3H3,(H,34,35,36)
InChIKeyHYXSJJJHLKHWKH-UHFFFAOYSA-N
XLogP5.61
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.11
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-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)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 145438632) is 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(CN5CCN(C)CC5)cc4)nc32)nc1.
What is the InChIKey of 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is HYXSJJJHLKHWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN8O2/c1-21-5-4-6-26(32)28(21)39-20-23-17-34-30(36-29(23)40(31(39)41)27-12-11-25(42-3)18-33-27)35-24-9-7-22(8-10-24)19-38-15-13-37(2)14-16-38/h4-12,17-18H,13-16,19-20H2,1-3H3,(H,34,35,36).
What are the key properties of 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 585.11 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 145438632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).