[4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone

C21H26N6O — CID 35757596

IUPAC[4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone
SMILESCc1nn(C)c2c(N3CCN(C(=O)c4ccccc4)CC3)nc(C(C)C)nc12
InChIInChI=1S/C21H26N6O/c1-14(2)19-22-17-15(3)24-25(4)18(17)20(23-19)26-10-12-27(13-11-26)21(28)16-8-6-5-7-9-16/h5-9,14H,10-13H2,1-4H3
InChIKeyMKEGTCDADAYUDN-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.76
Rot. Bonds3

About [4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone

[4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 35757596) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is [4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone
PubChem CID35757596
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name[4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone
SMILESCc1nn(C)c2c(N3CCN(C(=O)c4ccccc4)CC3)nc(C(C)C)nc12
InChIInChI=1S/C21H26N6O/c1-14(2)19-22-17-15(3)24-25(4)18(17)20(23-19)26-10-12-27(13-11-26)21(28)16-8-6-5-7-9-16/h5-9,14H,10-13H2,1-4H3
InChIKeyMKEGTCDADAYUDN-UHFFFAOYSA-N
XLogP2.76
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 35757558
(E)-3-phenyl-1-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]prop-2-en-1-one
CID 35757512
[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 35757428
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 35758490
1-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 35757436
4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-phenylpiperazine-1-carboxamide
CID 35757392
5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757216
[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 35757404
(4-methoxyphenyl)-[4-(6-methyl-2-phenyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 5061133
[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 5047532
[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 133409488
[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 93126671

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone (CID 35757596) is [4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone is Cc1nn(C)c2c(N3CCN(C(=O)c4ccccc4)CC3)nc(C(C)C)nc12.
What is the InChIKey of [4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is MKEGTCDADAYUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-14(2)19-22-17-15(3)24-25(4)18(17)20(23-19)26-10-12-27(13-11-26)21(28)16-8-6-5-7-9-16/h5-9,14H,10-13H2,1-4H3.
What are the key properties of [4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone?
[4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone has a molecular weight of 378.48 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dimethyl-5-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 35757596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).