(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

C17H22ClN5O — CID 95353546

IUPAC(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCCC[C@@H]2Cn2cccn2)n1
InChIInChI=1S/C17H22ClN5O/c1-12(2)16-19-10-14(18)15(21-16)17(24)23-9-4-3-6-13(23)11-22-8-5-7-20-22/h5,7-8,10,12-13H,3-4,6,9,11H2,1-2H3/t13-/m1/s1
InChIKeyXHWBSCRQUULVMF-CYBMUJFWSA-N
MW347.85 g/mol
LogP3.14
Rot. Bonds4

About (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 95353546) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID95353546
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCCC[C@@H]2Cn2cccn2)n1
InChIInChI=1S/C17H22ClN5O/c1-12(2)16-19-10-14(18)15(21-16)17(24)23-9-4-3-6-13(23)11-22-8-5-7-20-22/h5,7-8,10,12-13H,3-4,6,9,11H2,1-2H3/t13-/m1/s1
InChIKeyXHWBSCRQUULVMF-CYBMUJFWSA-N
XLogP3.14
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

3-amino-N-[[1-(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579670
azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
CID 62021698
[4-(pyrazol-1-ylmethyl)phenyl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95347004
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 55032845
(4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602653
(6-ethoxy-3-pyridinyl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95347058
(2-chloroimidazo[1,2-a]pyridin-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95347227
[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 95603823
(1-methylpyrazol-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603553
(4-methyl-1,3-thiazol-5-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95327696
(5-methyl-1,2-oxazol-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602579
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
CID 94337005

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (CID 95353546) is (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is CC(C)c1ncc(Cl)c(C(=O)N2CCCC[C@@H]2Cn2cccn2)n1.
What is the InChIKey of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is XHWBSCRQUULVMF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-12(2)16-19-10-14(18)15(21-16)17(24)23-9-4-3-6-13(23)11-22-8-5-7-20-22/h5,7-8,10,12-13H,3-4,6,9,11H2,1-2H3/t13-/m1/s1.
What are the key properties of (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
(5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 347.85 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-propan-2-ylpyrimidin-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 95353546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).