4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C27H32FN7O — CID 134228503

IUPAC4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cc(F)c3nc(C)n(C(C)C)c3c2)n1
InChIInChI=1S/C27H32FN7O/c1-17(2)35-18(3)30-26-21(28)14-19(15-24(26)35)22-8-9-29-27(31-22)32-23-7-6-20(16-25(23)36-5)34-12-10-33(4)11-13-34/h6-9,14-17H,10-13H2,1-5H3,(H,29,31,32)
InChIKeyVYGCBAWMDOWVPT-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.03
Rot. Bonds6

About 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 134228503) has the molecular formula C27H32FN7O and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID134228503
Molecular FormulaC27H32FN7O
Molecular Weight489.60 g/mol
Exact Mass489.27
IUPAC Name4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cc(F)c3nc(C)n(C(C)C)c3c2)n1
InChIInChI=1S/C27H32FN7O/c1-17(2)35-18(3)30-26-21(28)14-19(15-24(26)35)22-8-9-29-27(31-22)32-23-7-6-20(16-25(23)36-5)34-12-10-33(4)11-13-34/h6-9,14-17H,10-13H2,1-5H3,(H,29,31,32)
InChIKeyVYGCBAWMDOWVPT-UHFFFAOYSA-N
XLogP5.03
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 134228503) is 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cc(F)c3nc(C)n(C(C)C)c3c2)n1.
What is the InChIKey of 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is VYGCBAWMDOWVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O/c1-17(2)35-18(3)30-26-21(28)14-19(15-24(26)35)22-8-9-29-27(31-22)32-23-7-6-20(16-25(23)36-5)34-12-10-33(4)11-13-34/h6-9,14-17H,10-13H2,1-5H3,(H,29,31,32).
What are the key properties of 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 489.60 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 134228503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).