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

C19H20ClN5O — CID 97196194

IUPAC(3-chlorophenyl)-[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone
SMILESCc1nc(N2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)c2cnn(C)c2n1
InChIInChI=1S/C19H20ClN5O/c1-12-22-18-16(10-21-24(18)2)19(23-12)25-8-4-6-14(11-25)17(26)13-5-3-7-15(20)9-13/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3/t14-/m0/s1
InChIKeyXNSSUFDKBDRIIS-AWEZNQCLSA-N
MW369.86 g/mol
LogP3.42
Rot. Bonds3

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

(3-chlorophenyl)-[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone (PubChem CID 97196194) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is (3-chlorophenyl)-[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone
PubChem CID97196194
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name(3-chlorophenyl)-[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone
SMILESCc1nc(N2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)c2cnn(C)c2n1
InChIInChI=1S/C19H20ClN5O/c1-12-22-18-16(10-21-24(18)2)19(23-12)25-8-4-6-14(11-25)17(26)13-5-3-7-15(20)9-13/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3/t14-/m0/s1
InChIKeyXNSSUFDKBDRIIS-AWEZNQCLSA-N
XLogP3.42
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-(1-methylimidazol-2-yl)methanone
CID 97199860
[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 94521513
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
[(3S)-1-(6-ethyl-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 95711494
4-[3-[(3-chloro-2-pyridinyl)oxymethyl]piperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidine
CID 163352973
(3-chlorophenyl)-[1-(2-hydroxyethyl)piperidin-3-yl]methanone
CID 126462062
ethyl 1-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 56897120
1-[3-(3-chlorobenzoyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 118762209
CID 70315573
CID 70315573
1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 43088533

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone (CID 97196194) is (3-chlorophenyl)-[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone is Cc1nc(N2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)c2cnn(C)c2n1.
What is the InChIKey of (3-chlorophenyl)-[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone?
The InChIKey is XNSSUFDKBDRIIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20ClN5O/c1-12-22-18-16(10-21-24(18)2)19(23-12)25-8-4-6-14(11-25)17(26)13-5-3-7-15(20)9-13/h3,5,7,9-10,14H,4,6,8,11H2,1-2H3/t14-/m0/s1.
What are the key properties of (3-chlorophenyl)-[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone?
(3-chlorophenyl)-[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone has a molecular weight of 369.86 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(3S)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 97196194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).