3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C28H31N7O — CID 56646630

IUPAC3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2cccc(Nc3nccc(-c4ccc(N5CCCC5)c(C#N)c4)n3)c2)CC1
InChIInChI=1S/C28H31N7O/c1-34-15-10-23(11-16-34)31-27(36)21-5-4-6-24(18-21)32-28-30-12-9-25(33-28)20-7-8-26(22(17-20)19-29)35-13-2-3-14-35/h4-9,12,17-18,23H,2-3,10-11,13-16H2,1H3,(H,31,36)(H,30,32,33)
InChIKeyOMMWUFZQJKVMOR-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.18
Rot. Bonds6

About 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 56646630) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID56646630
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2cccc(Nc3nccc(-c4ccc(N5CCCC5)c(C#N)c4)n3)c2)CC1
InChIInChI=1S/C28H31N7O/c1-34-15-10-23(11-16-34)31-27(36)21-5-4-6-24(18-21)32-28-30-12-9-25(33-28)20-7-8-26(22(17-20)19-29)35-13-2-3-14-35/h4-9,12,17-18,23H,2-3,10-11,13-16H2,1H3,(H,31,36)(H,30,32,33)
InChIKeyOMMWUFZQJKVMOR-UHFFFAOYSA-N
XLogP4.18
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 56646630) is 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2cccc(Nc3nccc(-c4ccc(N5CCCC5)c(C#N)c4)n3)c2)CC1.
What is the InChIKey of 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is OMMWUFZQJKVMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c1-34-15-10-23(11-16-34)31-27(36)21-5-4-6-24(18-21)32-28-30-12-9-25(33-28)20-7-8-26(22(17-20)19-29)35-13-2-3-14-35/h4-9,12,17-18,23H,2-3,10-11,13-16H2,1H3,(H,31,36)(H,30,32,33).
What are the key properties of 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 481.60 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 56646630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).