(4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone

C25H25N7O — CID 91258060

IUPAC(4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccn(-c5ccccc5)n4)n3)cc2)CC1
InChIInChI=1S/C25H25N7O/c1-30-15-17-31(18-16-30)24(33)19-7-9-20(10-8-19)27-25-26-13-11-22(28-25)23-12-14-32(29-23)21-5-3-2-4-6-21/h2-14H,15-18H2,1H3,(H,26,27,28)
InChIKeyUCDSVHPCXDIQTF-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.46
Rot. Bonds5

About (4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone

(4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 91258060) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID91258060
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name(4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccn(-c5ccccc5)n4)n3)cc2)CC1
InChIInChI=1S/C25H25N7O/c1-30-15-17-31(18-16-30)24(33)19-7-9-20(10-8-19)27-25-26-13-11-22(28-25)23-12-14-32(29-23)21-5-3-2-4-6-21/h2-14H,15-18H2,1H3,(H,26,27,28)
InChIKeyUCDSVHPCXDIQTF-UHFFFAOYSA-N
XLogP3.46
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone with MolForge

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Related Compounds

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CID 142946245
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[4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone (CID 91258060) is (4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone is CN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccn(-c5ccccc5)n4)n3)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is UCDSVHPCXDIQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-30-15-17-31(18-16-30)24(33)19-7-9-20(10-8-19)27-25-26-13-11-22(28-25)23-12-14-32(29-23)21-5-3-2-4-6-21/h2-14H,15-18H2,1H3,(H,26,27,28).
What are the key properties of (4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 439.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 91258060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).