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

C30H30Cl2N8O2 — CID 145438623

IUPAC3-(2-chloro-6-methylphenyl)-7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4Cl)nc32)nc1
InChIInChI=1S/C30H30Cl2N8O2/c1-19-5-4-6-23(31)27(19)39-18-20-16-34-29(36-28(20)40(30(39)41)26-10-8-22(42-3)17-33-26)35-25-9-7-21(15-24(25)32)38-13-11-37(2)12-14-38/h4-10,15-17H,11-14,18H2,1-3H3,(H,34,35,36)
InChIKeyVEYJQNHPRFXGET-UHFFFAOYSA-N
MW605.53 g/mol
LogP6.27
Rot. Bonds6

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

3-(2-chloro-6-methylphenyl)-7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 145438623) has the molecular formula C30H30Cl2N8O2 and a molecular weight of 605.53 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-methylphenyl)-7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID145438623
Molecular FormulaC30H30Cl2N8O2
Molecular Weight605.53 g/mol
Exact Mass604.19
IUPAC Name3-(2-chloro-6-methylphenyl)-7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4Cl)nc32)nc1
InChIInChI=1S/C30H30Cl2N8O2/c1-19-5-4-6-23(31)27(19)39-18-20-16-34-29(36-28(20)40(30(39)41)26-10-8-22(42-3)17-33-26)35-25-9-7-21(15-24(25)32)38-13-11-37(2)12-14-38/h4-10,15-17H,11-14,18H2,1-3H3,(H,34,35,36)
InChIKeyVEYJQNHPRFXGET-UHFFFAOYSA-N
XLogP6.27
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.53
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2-chloro-6-methylphenyl)-7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 145438623) is 3-(2-chloro-6-methylphenyl)-7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-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-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2-chloro-6-methylphenyl)-7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4Cl)nc32)nc1.
What is the InChIKey of 3-(2-chloro-6-methylphenyl)-7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is VEYJQNHPRFXGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N8O2/c1-19-5-4-6-23(31)27(19)39-18-20-16-34-29(36-28(20)40(30(39)41)26-10-8-22(42-3)17-33-26)35-25-9-7-21(15-24(25)32)38-13-11-37(2)12-14-38/h4-10,15-17H,11-14,18H2,1-3H3,(H,34,35,36).
What are the key properties of 3-(2-chloro-6-methylphenyl)-7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2-chloro-6-methylphenyl)-7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 605.53 g/mol, XLogP of 6.27, 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)-7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 145438623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).