3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-phenylpiperidin-2-one

C22H27N7O — CID 86959123

IUPAC3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-phenylpiperidin-2-one
SMILESCc1nc(N2CCN(C3CCCN(c4ccccc4)C3=O)CC2)c2cnn(C)c2n1
InChIInChI=1S/C22H27N7O/c1-16-24-20-18(15-23-26(20)2)21(25-16)28-13-11-27(12-14-28)19-9-6-10-29(22(19)30)17-7-4-3-5-8-17/h3-5,7-8,15,19H,6,9-14H2,1-2H3
InChIKeyMJRDIAWFGCEZAO-UHFFFAOYSA-N
MW405.51 g/mol
LogP1.99
Rot. Bonds3

About 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-phenylpiperidin-2-one

3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-phenylpiperidin-2-one (PubChem CID 86959123) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-phenylpiperidin-2-one.

Molecular Properties

Compound Name3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-phenylpiperidin-2-one
PubChem CID86959123
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-phenylpiperidin-2-one
SMILESCc1nc(N2CCN(C3CCCN(c4ccccc4)C3=O)CC2)c2cnn(C)c2n1
InChIInChI=1S/C22H27N7O/c1-16-24-20-18(15-23-26(20)2)21(25-16)28-13-11-27(12-14-28)19-9-6-10-29(22(19)30)17-7-4-3-5-8-17/h3-5,7-8,15,19H,6,9-14H2,1-2H3
InChIKeyMJRDIAWFGCEZAO-UHFFFAOYSA-N
XLogP1.99
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,6-dimethyl-4-(2-phenylpyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 56816112
1,6-dimethyl-4-[(2S)-2-phenylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 94521504
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
1,6-dimethyl-4-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 95578448
3-[4-(6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 133460739
1,6-dimethyl-4-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 139028022
cyclopentyl-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42671820
1,6-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 47292699
4-(4-ethylpiperazin-1-yl)-1,6-dimethylpyrazolo[5,4-d]pyrimidine
CID 47292239
4-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]benzenesulfonamide
CID 171998145
(3R)-1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-phenylpyrrolidin-3-ol
CID 95723078

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-phenylpiperidin-2-one?
The IUPAC name of 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-phenylpiperidin-2-one (CID 86959123) is 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-phenylpiperidin-2-one.
What is the SMILES notation for 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-phenylpiperidin-2-one?
The canonical SMILES for 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-phenylpiperidin-2-one is Cc1nc(N2CCN(C3CCCN(c4ccccc4)C3=O)CC2)c2cnn(C)c2n1.
What is the InChIKey of 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-phenylpiperidin-2-one?
The InChIKey is MJRDIAWFGCEZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-16-24-20-18(15-23-26(20)2)21(25-16)28-13-11-27(12-14-28)19-9-6-10-29(22(19)30)17-7-4-3-5-8-17/h3-5,7-8,15,19H,6,9-14H2,1-2H3.
What are the key properties of 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-phenylpiperidin-2-one?
3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-phenylpiperidin-2-one has a molecular weight of 405.51 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-phenylpiperidin-2-one is sourced from PubChem (CID 86959123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).