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

C26H29N7O — CID 56646631

IUPAC3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)c1
InChIInChI=1S/C26H29N7O/c1-32(2)15-12-28-25(34)20-6-5-7-22(17-20)30-26-29-11-10-23(31-26)19-8-9-24(21(16-19)18-27)33-13-3-4-14-33/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyZLRVHQNQVQSHIG-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.65
Rot. Bonds8

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

3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 56646631) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID56646631
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)c1
InChIInChI=1S/C26H29N7O/c1-32(2)15-12-28-25(34)20-6-5-7-22(17-20)30-26-29-11-10-23(31-26)19-8-9-24(21(16-19)18-27)33-13-3-4-14-33/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyZLRVHQNQVQSHIG-UHFFFAOYSA-N
XLogP3.65
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.65
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-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide (CID 56646631) is 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1cccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)c1.
What is the InChIKey of 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is ZLRVHQNQVQSHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c1-32(2)15-12-28-25(34)20-6-5-7-22(17-20)30-26-29-11-10-23(31-26)19-8-9-24(21(16-19)18-27)33-13-3-4-14-33/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,28,34)(H,29,30,31).
What are the key properties of 3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide?
3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 455.57 g/mol, XLogP of 3.65, 8 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-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 56646631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).