1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C28H26N8O — CID 158528786

IUPAC1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCc1ccc2nc(-c3ccc(C)c(N4Cc5cnc(Nc6ccc(C)nc6)nc5N(C)C4=O)c3)[nH]c2c1
InChIInChI=1S/C28H26N8O/c1-16-5-10-22-23(11-16)33-25(32-22)19-8-6-17(2)24(12-19)36-15-20-13-30-27(34-26(20)35(4)28(36)37)31-21-9-7-18(3)29-14-21/h5-14H,15H2,1-4H3,(H,32,33)(H,30,31,34)
InChIKeyHNCNGNULTBPSCD-UHFFFAOYSA-N
MW490.57 g/mol
LogP5.66
Rot. Bonds4

About 1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 158528786) has the molecular formula C28H26N8O and a molecular weight of 490.57 g/mol. Its IUPAC name is 1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID158528786
Molecular FormulaC28H26N8O
Molecular Weight490.57 g/mol
Exact Mass490.22
IUPAC Name1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCc1ccc2nc(-c3ccc(C)c(N4Cc5cnc(Nc6ccc(C)nc6)nc5N(C)C4=O)c3)[nH]c2c1
InChIInChI=1S/C28H26N8O/c1-16-5-10-22-23(11-16)33-25(32-22)19-8-6-17(2)24(12-19)36-15-20-13-30-27(34-26(20)35(4)28(36)37)31-21-9-7-18(3)29-14-21/h5-14H,15H2,1-4H3,(H,32,33)(H,30,31,34)
InChIKeyHNCNGNULTBPSCD-UHFFFAOYSA-N
XLogP5.66
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-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 1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 158528786) is 1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is Cc1ccc2nc(-c3ccc(C)c(N4Cc5cnc(Nc6ccc(C)nc6)nc5N(C)C4=O)c3)[nH]c2c1.
What is the InChIKey of 1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is HNCNGNULTBPSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O/c1-16-5-10-22-23(11-16)33-25(32-22)19-8-6-17(2)24(12-19)36-15-20-13-30-27(34-26(20)35(4)28(36)37)31-21-9-7-18(3)29-14-21/h5-14H,15H2,1-4H3,(H,32,33)(H,30,31,34).
What are the key properties of 1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 490.57 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 158528786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).