(3-methylphenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C23H22N6O — CID 3197582

IUPAC(3-methylphenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1
InChIInChI=1S/C23H22N6O/c1-17-6-5-7-18(14-17)23(30)28-12-10-27(11-13-28)21-20-15-26-29(22(20)25-16-24-21)19-8-3-2-4-9-19/h2-9,14-16H,10-13H2,1H3
InChIKeyYZPBVXDFMBOKPN-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.09
Rot. Bonds3

About (3-methylphenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

(3-methylphenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 3197582) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is (3-methylphenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID3197582
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name(3-methylphenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1
InChIInChI=1S/C23H22N6O/c1-17-6-5-7-18(14-17)23(30)28-12-10-27(11-13-28)21-20-15-26-29(22(20)25-16-24-21)19-8-3-2-4-9-19/h2-9,14-16H,10-13H2,1H3
InChIKeyYZPBVXDFMBOKPN-UHFFFAOYSA-N
XLogP3.09
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 3197582) is (3-methylphenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is Cc1cccc(C(=O)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is YZPBVXDFMBOKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-17-6-5-7-18(14-17)23(30)28-12-10-27(11-13-28)21-20-15-26-29(22(20)25-16-24-21)19-8-3-2-4-9-19/h2-9,14-16H,10-13H2,1H3.
What are the key properties of (3-methylphenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
(3-methylphenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 398.47 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 3197582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).