[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone

C17H21N7O — CID 97199860

IUPAC[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
SMILESCc1nc(N2CCC[C@H](C(=O)c3nccn3C)C2)c2cnn(C)c2n1
InChIInChI=1S/C17H21N7O/c1-11-20-15-13(9-19-23(15)3)16(21-11)24-7-4-5-12(10-24)14(25)17-18-6-8-22(17)2/h6,8-9,12H,4-5,7,10H2,1-3H3/t12-/m0/s1
InChIKeyNCVCKXPRUUFAJH-LBPRGKRZSA-N
MW339.40 g/mol
LogP1.50
Rot. Bonds3

About [(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone

[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone (PubChem CID 97199860) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is [(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
PubChem CID97199860
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
SMILESCc1nc(N2CCC[C@H](C(=O)c3nccn3C)C2)c2cnn(C)c2n1
InChIInChI=1S/C17H21N7O/c1-11-20-15-13(9-19-23(15)3)16(21-11)24-7-4-5-12(10-24)14(25)17-18-6-8-22(17)2/h6,8-9,12H,4-5,7,10H2,1-3H3/t12-/m0/s1
InChIKeyNCVCKXPRUUFAJH-LBPRGKRZSA-N
XLogP1.50
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-thiophen-2-ylmethanone
CID 97187183
[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 94521513
(3-chlorophenyl)-[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 97196194
(1-methylimidazol-2-yl)-[1-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidin-3-yl]methanone
CID 72850551
1,6-dimethyl-4-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 95578448
1,6-dimethyl-4-(3-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 56816166
(9aS)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56890769
[(3S)-1-(6-ethyl-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 95711494
1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 43088533
(1-methylimidazol-2-yl)-[(3S)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-yl]methanone
CID 97279213
[1-(5-fluoro-4-methoxypyrimidin-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 135098500
ethyl 1-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 56897120

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone (CID 97199860) is [(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone is Cc1nc(N2CCC[C@H](C(=O)c3nccn3C)C2)c2cnn(C)c2n1.
What is the InChIKey of [(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is NCVCKXPRUUFAJH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N7O/c1-11-20-15-13(9-19-23(15)3)16(21-11)24-7-4-5-12(10-24)14(25)17-18-6-8-22(17)2/h6,8-9,12H,4-5,7,10H2,1-3H3/t12-/m0/s1.
What are the key properties of [(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone?
[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 339.40 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 97199860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).