3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C25H27N7O2 — CID 58014406

IUPAC3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCC(C1CC1)n1cc(-c2ccnc(Nc3ccc(C(=O)N4CCC(O)CC4)cc3)n2)cn1
InChIInChI=1S/C25H27N7O2/c26-11-7-23(17-1-2-17)32-16-19(15-28-32)22-8-12-27-25(30-22)29-20-5-3-18(4-6-20)24(34)31-13-9-21(33)10-14-31/h3-6,8,12,15-17,21,23,33H,1-2,7,9-10,13-14H2,(H,27,29,30)
InChIKeyOYSPEILBMGTDEP-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.55
Rot. Bonds7

About 3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 58014406) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID58014406
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCC(C1CC1)n1cc(-c2ccnc(Nc3ccc(C(=O)N4CCC(O)CC4)cc3)n2)cn1
InChIInChI=1S/C25H27N7O2/c26-11-7-23(17-1-2-17)32-16-19(15-28-32)22-8-12-27-25(30-22)29-20-5-3-18(4-6-20)24(34)31-13-9-21(33)10-14-31/h3-6,8,12,15-17,21,23,33H,1-2,7,9-10,13-14H2,(H,27,29,30)
InChIKeyOYSPEILBMGTDEP-UHFFFAOYSA-N
XLogP3.55
TPSA119.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-cyclopentyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014585
(3R)-1-[4-[[4-[1-(2-cyano-1-cyclopropylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzoyl]pyrrolidine-3-carbonitrile
CID 58014315
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-cyclobutyl-3-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 58014403
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
N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 58014455
3-(cyanomethyl)-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 69032406
3-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 58014581
3-cyclopentyl-3-[4-[2-[3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 68589239
2-[1-ethylsulfonyl-3-[4-[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 58014452

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 58014406) is 3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is N#CCC(C1CC1)n1cc(-c2ccnc(Nc3ccc(C(=O)N4CCC(O)CC4)cc3)n2)cn1.
What is the InChIKey of 3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is OYSPEILBMGTDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c26-11-7-23(17-1-2-17)32-16-19(15-28-32)22-8-12-27-25(30-22)29-20-5-3-18(4-6-20)24(34)31-13-9-21(33)10-14-31/h3-6,8,12,15-17,21,23,33H,1-2,7,9-10,13-14H2,(H,27,29,30).
What are the key properties of 3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 457.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[4-[2-[4-(4-hydroxypiperidine-1-carbonyl)anilino]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 58014406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).