6-[1-methyl-4-(3-methylimidazol-4-yl)imidazol-2-yl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one

C32H38N10O2 — CID 70934358

IUPAC6-[1-methyl-4-(3-methylimidazol-4-yl)imidazol-2-yl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCC(c2ccc(Nc3ncc4cc(-c5nc(-c6cncn6C)cn5C)c(=O)n(CCN5CCOCC5)c4n3)cc2)C1
InChIInChI=1S/C32H38N10O2/c1-38-9-8-23(19-38)22-4-6-25(7-5-22)35-32-34-17-24-16-26(30-36-27(20-39(30)2)28-18-33-21-40(28)3)31(43)42(29(24)37-32)11-10-41-12-14-44-15-13-41/h4-7,16-18,20-21,23H,8-15,19H2,1-3H3,(H,34,35,37)
InChIKeyIMSLDSLLZHZQES-UHFFFAOYSA-N
MW594.72 g/mol
LogP3.09
Rot. Bonds8

About 6-[1-methyl-4-(3-methylimidazol-4-yl)imidazol-2-yl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one

6-[1-methyl-4-(3-methylimidazol-4-yl)imidazol-2-yl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934358) has the molecular formula C32H38N10O2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 6-[1-methyl-4-(3-methylimidazol-4-yl)imidazol-2-yl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[1-methyl-4-(3-methylimidazol-4-yl)imidazol-2-yl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934358
Molecular FormulaC32H38N10O2
Molecular Weight594.72 g/mol
Exact Mass594.32
IUPAC Name6-[1-methyl-4-(3-methylimidazol-4-yl)imidazol-2-yl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCC(c2ccc(Nc3ncc4cc(-c5nc(-c6cncn6C)cn5C)c(=O)n(CCN5CCOCC5)c4n3)cc2)C1
InChIInChI=1S/C32H38N10O2/c1-38-9-8-23(19-38)22-4-6-25(7-5-22)35-32-34-17-24-16-26(30-36-27(20-39(30)2)28-18-33-21-40(28)3)31(43)42(29(24)37-32)11-10-41-12-14-44-15-13-41/h4-7,16-18,20-21,23H,8-15,19H2,1-3H3,(H,34,35,37)
InChIKeyIMSLDSLLZHZQES-UHFFFAOYSA-N
XLogP3.09
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 6-[1-methyl-4-(3-methylimidazol-4-yl)imidazol-2-yl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[1-methyl-4-(3-methylimidazol-4-yl)imidazol-2-yl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one (CID 70934358) is 6-[1-methyl-4-(3-methylimidazol-4-yl)imidazol-2-yl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[1-methyl-4-(3-methylimidazol-4-yl)imidazol-2-yl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[1-methyl-4-(3-methylimidazol-4-yl)imidazol-2-yl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one is CN1CCC(c2ccc(Nc3ncc4cc(-c5nc(-c6cncn6C)cn5C)c(=O)n(CCN5CCOCC5)c4n3)cc2)C1.
What is the InChIKey of 6-[1-methyl-4-(3-methylimidazol-4-yl)imidazol-2-yl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IMSLDSLLZHZQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N10O2/c1-38-9-8-23(19-38)22-4-6-25(7-5-22)35-32-34-17-24-16-26(30-36-27(20-39(30)2)28-18-33-21-40(28)3)31(43)42(29(24)37-32)11-10-41-12-14-44-15-13-41/h4-7,16-18,20-21,23H,8-15,19H2,1-3H3,(H,34,35,37).
What are the key properties of 6-[1-methyl-4-(3-methylimidazol-4-yl)imidazol-2-yl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
6-[1-methyl-4-(3-methylimidazol-4-yl)imidazol-2-yl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 594.72 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-methyl-4-(3-methylimidazol-4-yl)imidazol-2-yl]-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).