3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C25H29N7O — CID 58014584

IUPAC3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCC(C1CCCC1)n1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cn1
InChIInChI=1S/C25H29N7O/c26-11-9-24(19-3-1-2-4-19)32-18-20(17-28-32)23-10-12-27-25(30-23)29-21-5-7-22(8-6-21)31-13-15-33-16-14-31/h5-8,10,12,17-19,24H,1-4,9,13-16H2,(H,27,29,30)
InChIKeyASBBYPFPMXRIMC-UHFFFAOYSA-N
MW443.56 g/mol
LogP4.57
Rot. Bonds7

About 3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 58014584) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID58014584
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCC(C1CCCC1)n1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cn1
InChIInChI=1S/C25H29N7O/c26-11-9-24(19-3-1-2-4-19)32-18-20(17-28-32)23-10-12-27-25(30-23)29-21-5-7-22(8-6-21)31-13-15-33-16-14-31/h5-8,10,12,17-19,24H,1-4,9,13-16H2,(H,27,29,30)
InChIKeyASBBYPFPMXRIMC-UHFFFAOYSA-N
XLogP4.57
TPSA91.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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-cyclopentyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014585
N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 58014455
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-[(3S)-3-methoxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014647
(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile
CID 58014315
3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 58014581
3-cyclopropyl-3-[4-[2-[4-(4-fluoropyrrolidine-2-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 68756260
4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-2-[3-[2-(sulfinoamino)ethyl]anilino]pyrimidine
CID 118672302
4-(1-cyclopropylsulfonylpiperidin-4-yl)-3-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
CID 58014609
N-[3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-sulfonamide
CID 58014640

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 58014584) is 3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is N#CCC(C1CCCC1)n1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cn1.
What is the InChIKey of 3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is ASBBYPFPMXRIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c26-11-9-24(19-3-1-2-4-19)32-18-20(17-28-32)23-10-12-27-25(30-23)29-21-5-7-22(8-6-21)31-13-15-33-16-14-31/h5-8,10,12,17-19,24H,1-4,9,13-16H2,(H,27,29,30).
What are the key properties of 3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 443.56 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 58014584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).