2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate

C22H32N8O3 — CID 171661146

IUPAC2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate
SMILESCN1CCC(n2cc(-c3nc(N)ncc3C#N)cn2)CC1.CNC(=O)OC1CCCC(O)C1
InChIInChI=1S/C14H17N7.C8H15NO3/c1-20-4-2-12(3-5-20)21-9-11(8-18-21)13-10(6-15)7-17-14(16)19-13;1-9-8(11)12-7-4-2-3-6(10)5-7/h7-9,12H,2-5H2,1H3,(H2,16,17,19);6-7,10H,2-5H2,1H3,(H,9,11)
InChIKeyWPQMZNFNYMLPOY-UHFFFAOYSA-N
MW456.55 g/mol
LogP1.71
Rot. Bonds3

About 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate

2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate (PubChem CID 171661146) has the molecular formula C22H32N8O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate.

Molecular Properties

Compound Name2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate
PubChem CID171661146
Molecular FormulaC22H32N8O3
Molecular Weight456.55 g/mol
Exact Mass456.26
IUPAC Name2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate
SMILESCN1CCC(n2cc(-c3nc(N)ncc3C#N)cn2)CC1.CNC(=O)OC1CCCC(O)C1
InChIInChI=1S/C14H17N7.C8H15NO3/c1-20-4-2-12(3-5-20)21-9-11(8-18-21)13-10(6-15)7-17-14(16)19-13;1-9-8(11)12-7-4-2-3-6(10)5-7/h7-9,12H,2-5H2,1H3,(H2,16,17,19);6-7,10H,2-5H2,1H3,(H,9,11)
InChIKeyWPQMZNFNYMLPOY-UHFFFAOYSA-N
XLogP1.71
TPSA155.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;(3-hydroxycyclohexyl) N-methylcarbamate
CID 171661364
2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carboxylic acid
CID 67388257
2-amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridine-3-carboxylic acid;hydrochloride
CID 67388256
5-chloro-4-[1-(1-cyclopropylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 171660645
2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol
CID 171660381
N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]bicyclo[3.1.0]hexane-6-carboxamide
CID 167939021
ethane;2-methyl-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine
CID 170639587
1,2-dimethyl-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]guanidine
CID 154930834
[3-(4-quinoxalin-2-ylpyrazol-1-yl)cyclohexyl] carbamate
CID 175468049
4-[[5-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]-2-[(4-aminocyclohexyl)amino]benzonitrile
CID 178082315
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide
CID 175144382
4-[4-(4-bromophenyl)pyrazol-1-yl]-1-methylpiperidine
CID 170835984

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate?
The IUPAC name of 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate (CID 171661146) is 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate.
What is the SMILES notation for 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate?
The canonical SMILES for 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate is CN1CCC(n2cc(-c3nc(N)ncc3C#N)cn2)CC1.CNC(=O)OC1CCCC(O)C1.
What is the InChIKey of 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate?
The InChIKey is WPQMZNFNYMLPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7.C8H15NO3/c1-20-4-2-12(3-5-20)21-9-11(8-18-21)13-10(6-15)7-17-14(16)19-13;1-9-8(11)12-7-4-2-3-6(10)5-7/h7-9,12H,2-5H2,1H3,(H2,16,17,19);6-7,10H,2-5H2,1H3,(H,9,11).
What are the key properties of 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate?
2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate has a molecular weight of 456.55 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate is sourced from PubChem (CID 171661146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).