2-(1-benzofuran-2-yl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C21H23N7O — CID 25123733

IUPAC2-(1-benzofuran-2-yl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(-c3cc4ccccc4o3)n2)n[nH]1
InChIInChI=1S/C21H23N7O/c1-14-11-19(26-25-14)22-18-13-20(28-9-7-27(2)8-10-28)24-21(23-18)17-12-15-5-3-4-6-16(15)29-17/h3-6,11-13H,7-10H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyOCQFNBKMIMGJCZ-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.42
Rot. Bonds4

About 2-(1-benzofuran-2-yl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-(1-benzofuran-2-yl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 25123733) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID25123733
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name2-(1-benzofuran-2-yl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(-c3cc4ccccc4o3)n2)n[nH]1
InChIInChI=1S/C21H23N7O/c1-14-11-19(26-25-14)22-18-13-20(28-9-7-27(2)8-10-28)24-21(23-18)17-12-15-5-3-4-6-16(15)29-17/h3-6,11-13H,7-10H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyOCQFNBKMIMGJCZ-UHFFFAOYSA-N
XLogP3.42
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-(1-benzofuran-2-yl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 25123733) is 2-(1-benzofuran-2-yl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(1-benzofuran-2-yl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(-c3cc4ccccc4o3)n2)n[nH]1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is OCQFNBKMIMGJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-14-11-19(26-25-14)22-18-13-20(28-9-7-27(2)8-10-28)24-21(23-18)17-12-15-5-3-4-6-16(15)29-17/h3-6,11-13H,7-10H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 2-(1-benzofuran-2-yl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-(1-benzofuran-2-yl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 389.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 25123733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).