6-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1,3-oxazol-5-yl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine

C32H31N9O — CID 90466513

IUPAC6-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1,3-oxazol-5-yl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine
SMILESCc1cc2[nH]c(-c3cc(CN4CCN(C)CC4)cc(-c4cnco4)c3)nc2cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C32H31N9O/c1-21-12-28-29(16-27(21)39-32-35-7-5-26(38-32)23-4-3-6-33-17-23)37-31(36-28)25-14-22(19-41-10-8-40(2)9-11-41)13-24(15-25)30-18-34-20-42-30/h3-7,12-18,20H,8-11,19H2,1-2H3,(H,36,37)(H,35,38,39)
InChIKeyZHPVWAAFJPLZCZ-UHFFFAOYSA-N
MW557.66 g/mol
LogP5.54
Rot. Bonds7

About 6-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1,3-oxazol-5-yl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine

6-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1,3-oxazol-5-yl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine (PubChem CID 90466513) has the molecular formula C32H31N9O and a molecular weight of 557.66 g/mol. Its IUPAC name is 6-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1,3-oxazol-5-yl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine.

Molecular Properties

Compound Name6-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1,3-oxazol-5-yl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine
PubChem CID90466513
Molecular FormulaC32H31N9O
Molecular Weight557.66 g/mol
Exact Mass557.27
IUPAC Name6-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1,3-oxazol-5-yl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine
SMILESCc1cc2[nH]c(-c3cc(CN4CCN(C)CC4)cc(-c4cnco4)c3)nc2cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C32H31N9O/c1-21-12-28-29(16-27(21)39-32-35-7-5-26(38-32)23-4-3-6-33-17-23)37-31(36-28)25-14-22(19-41-10-8-40(2)9-11-41)13-24(15-25)30-18-34-20-42-30/h3-7,12-18,20H,8-11,19H2,1-2H3,(H,36,37)(H,35,38,39)
InChIKeyZHPVWAAFJPLZCZ-UHFFFAOYSA-N
XLogP5.54
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1,3-oxazol-5-yl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
The IUPAC name of 6-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1,3-oxazol-5-yl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine (CID 90466513) is 6-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1,3-oxazol-5-yl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine.
What is the SMILES notation for 6-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1,3-oxazol-5-yl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
The canonical SMILES for 6-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1,3-oxazol-5-yl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine is Cc1cc2[nH]c(-c3cc(CN4CCN(C)CC4)cc(-c4cnco4)c3)nc2cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 6-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1,3-oxazol-5-yl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
The InChIKey is ZHPVWAAFJPLZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N9O/c1-21-12-28-29(16-27(21)39-32-35-7-5-26(38-32)23-4-3-6-33-17-23)37-31(36-28)25-14-22(19-41-10-8-40(2)9-11-41)13-24(15-25)30-18-34-20-42-30/h3-7,12-18,20H,8-11,19H2,1-2H3,(H,36,37)(H,35,38,39).
What are the key properties of 6-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1,3-oxazol-5-yl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
6-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1,3-oxazol-5-yl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine has a molecular weight of 557.66 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(1,3-oxazol-5-yl)phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine is sourced from PubChem (CID 90466513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).