3-cyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2-dihydropyrimidin-5-yl]benzamide

C25H28N6O3S — CID 143297869

IUPAC3-cyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2-dihydropyrimidin-5-yl]benzamide
SMILESN#Cc1cccc(C(=O)NC2=CNC(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)N=C2)c1
InChIInChI=1S/C25H28N6O3S/c26-16-19-5-3-6-20(15-19)24(32)29-22-17-27-25(28-18-22)30-21-7-9-23(10-8-21)35(33,34)14-4-13-31-11-1-2-12-31/h3,5-10,15,17-18,25,27,30H,1-2,4,11-14H2,(H,29,32)
InChIKeyDRGYCIUUZCRRNL-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.46
Rot. Bonds9

About 3-cyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2-dihydropyrimidin-5-yl]benzamide

3-cyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2-dihydropyrimidin-5-yl]benzamide (PubChem CID 143297869) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 3-cyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2-dihydropyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2-dihydropyrimidin-5-yl]benzamide
PubChem CID143297869
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name3-cyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2-dihydropyrimidin-5-yl]benzamide
SMILESN#Cc1cccc(C(=O)NC2=CNC(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)N=C2)c1
InChIInChI=1S/C25H28N6O3S/c26-16-19-5-3-6-20(15-19)24(32)29-22-17-27-25(28-18-22)30-21-7-9-23(10-8-21)35(33,34)14-4-13-31-11-1-2-12-31/h3,5-10,15,17-18,25,27,30H,1-2,4,11-14H2,(H,29,32)
InChIKeyDRGYCIUUZCRRNL-UHFFFAOYSA-N
XLogP2.46
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 71869671
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N-(3-cyanophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2710397
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CID 9328320
3-cyano-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736275
3-cyano-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]benzamide
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4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
CID 79497587
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide
CID 147522846
1-[5-[(3-cyanobenzoyl)amino]-2-pyridinyl]piperidine-3-carboxamide
CID 86988880

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2-dihydropyrimidin-5-yl]benzamide?
The IUPAC name of 3-cyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2-dihydropyrimidin-5-yl]benzamide (CID 143297869) is 3-cyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2-dihydropyrimidin-5-yl]benzamide.
What is the SMILES notation for 3-cyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2-dihydropyrimidin-5-yl]benzamide?
The canonical SMILES for 3-cyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2-dihydropyrimidin-5-yl]benzamide is N#Cc1cccc(C(=O)NC2=CNC(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)N=C2)c1.
What is the InChIKey of 3-cyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2-dihydropyrimidin-5-yl]benzamide?
The InChIKey is DRGYCIUUZCRRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c26-16-19-5-3-6-20(15-19)24(32)29-22-17-27-25(28-18-22)30-21-7-9-23(10-8-21)35(33,34)14-4-13-31-11-1-2-12-31/h3,5-10,15,17-18,25,27,30H,1-2,4,11-14H2,(H,29,32).
What are the key properties of 3-cyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2-dihydropyrimidin-5-yl]benzamide?
3-cyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2-dihydropyrimidin-5-yl]benzamide has a molecular weight of 492.61 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]-1,2-dihydropyrimidin-5-yl]benzamide is sourced from PubChem (CID 143297869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).