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

C31H33ClN8O2 — CID 145438644

IUPAC3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)nc1
InChIInChI=1S/C31H33ClN8O2/c1-20-6-5-7-25(32)28(20)39-19-22-17-34-30(36-29(22)40(31(39)41)27-11-9-24(42-4)18-33-27)35-26-10-8-23(16-21(26)2)38-14-12-37(3)13-15-38/h5-11,16-18H,12-15,19H2,1-4H3,(H,34,35,36)
InChIKeyMFVQRAPCSWOVDE-UHFFFAOYSA-N
MW585.11 g/mol
LogP5.92
Rot. Bonds6

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

3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 145438644) 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-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID145438644
Molecular FormulaC31H33ClN8O2
Molecular Weight585.11 g/mol
Exact Mass584.24
IUPAC Name3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)nc1
InChIInChI=1S/C31H33ClN8O2/c1-20-6-5-7-25(32)28(20)39-19-22-17-34-30(36-29(22)40(31(39)41)27-11-9-24(42-4)18-33-27)35-26-10-8-23(16-21(26)2)38-14-12-37(3)13-15-38/h5-11,16-18H,12-15,19H2,1-4H3,(H,34,35,36)
InChIKeyMFVQRAPCSWOVDE-UHFFFAOYSA-N
XLogP5.92
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.11
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 145438644) is 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[2-methyl-4-(4-methylpiperazin-1-yl)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-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4C)nc32)nc1.
What is the InChIKey of 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is MFVQRAPCSWOVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN8O2/c1-20-6-5-7-25(32)28(20)39-19-22-17-34-30(36-29(22)40(31(39)41)27-11-9-24(42-4)18-33-27)35-26-10-8-23(16-21(26)2)38-14-12-37(3)13-15-38/h5-11,16-18H,12-15,19H2,1-4H3,(H,34,35,36).
What are the key properties of 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 585.11 g/mol, XLogP of 5.92, 6 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-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 145438644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).