(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile

C25H24N8O — CID 58014315

IUPAC(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile
SMILESN#CCC(C1CC1)n1cc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@@H](C#N)C4)cc3)n2)cn1
InChIInChI=1S/C25H24N8O/c26-10-7-23(18-1-2-18)33-16-20(14-29-33)22-8-11-28-25(31-22)30-21-5-3-19(4-6-21)24(34)32-12-9-17(13-27)15-32/h3-6,8,11,14,16-18,23H,1-2,7,9,12,15H2,(H,28,30,31)/t17-,23?/m0/s1
InChIKeyJCWBDPZBFFJJLV-NVHKAFQKSA-N
MW452.52 g/mol
LogP3.93
Rot. Bonds7

About (3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile

(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile (PubChem CID 58014315) has the molecular formula C25H24N8O and a molecular weight of 452.52 g/mol. Its IUPAC name is (3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile
PubChem CID58014315
Molecular FormulaC25H24N8O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC Name(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile
SMILESN#CCC(C1CC1)n1cc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@@H](C#N)C4)cc3)n2)cn1
InChIInChI=1S/C25H24N8O/c26-10-7-23(18-1-2-18)33-16-20(14-29-33)22-8-11-28-25(31-22)30-21-5-3-19(4-6-21)24(34)32-12-9-17(13-27)15-32/h3-6,8,11,14,16-18,23H,1-2,7,9,12,15H2,(H,28,30,31)/t17-,23?/m0/s1
InChIKeyJCWBDPZBFFJJLV-NVHKAFQKSA-N
XLogP3.93
TPSA123.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014406
3-cyclopentyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014585
3-cyclopentyl-3-[4-[2-[4-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014647
3-cyclopropyl-3-[4-[2-[4-(4-fluoropyrrolidine-2-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 68756260
3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 69032406
N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 58014455
3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014584
3-cyclopentyl-3-[4-[2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014402
3-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014403
3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 58014581
1-[3-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]-5-methoxypyrimidin-2-yl]amino]benzoyl]piperidine-4-carbonitrile
CID 58014329
3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 68589239

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile (CID 58014315) is (3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile is N#CCC(C1CC1)n1cc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@@H](C#N)C4)cc3)n2)cn1.
What is the InChIKey of (3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile?
The InChIKey is JCWBDPZBFFJJLV-NVHKAFQKSA-N. The full InChI is InChI=1S/C25H24N8O/c26-10-7-23(18-1-2-18)33-16-20(14-29-33)22-8-11-28-25(31-22)30-21-5-3-19(4-6-21)24(34)32-12-9-17(13-27)15-32/h3-6,8,11,14,16-18,23H,1-2,7,9,12,15H2,(H,28,30,31)/t17-,23?/m0/s1.
What are the key properties of (3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile?
(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile has a molecular weight of 452.52 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 58014315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).