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

C27H31F2N7O — CID 134228504

IUPAC5-fluoro-4-(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)ccc1Nc1ncc(F)c(-c2cc(F)c3nc(C)n(C(C)C)c3c2)n1
InChIInChI=1S/C27H31F2N7O/c1-16(2)36-17(3)31-26-20(28)12-18(13-23(26)36)25-21(29)15-30-27(33-25)32-22-7-6-19(14-24(22)37-5)35-10-8-34(4)9-11-35/h6-7,12-16H,8-11H2,1-5H3,(H,30,32,33)
InChIKeyUOYPSPYJBKGWPO-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.16
Rot. Bonds6

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

5-fluoro-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 134228504) has the molecular formula C27H31F2N7O and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-fluoro-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 Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID134228504
Molecular FormulaC27H31F2N7O
Molecular Weight507.59 g/mol
Exact Mass507.26
IUPAC Name5-fluoro-4-(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)ccc1Nc1ncc(F)c(-c2cc(F)c3nc(C)n(C(C)C)c3c2)n1
InChIInChI=1S/C27H31F2N7O/c1-16(2)36-17(3)31-26-20(28)12-18(13-23(26)36)25-21(29)15-30-27(33-25)32-22-7-6-19(14-24(22)37-5)35-10-8-34(4)9-11-35/h6-7,12-16H,8-11H2,1-5H3,(H,30,32,33)
InChIKeyUOYPSPYJBKGWPO-UHFFFAOYSA-N
XLogP5.16
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-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 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 134228504) is 5-fluoro-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 5-fluoro-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 5-fluoro-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)ccc1Nc1ncc(F)c(-c2cc(F)c3nc(C)n(C(C)C)c3c2)n1.
What is the InChIKey of 5-fluoro-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 UOYPSPYJBKGWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O/c1-16(2)36-17(3)31-26-20(28)12-18(13-23(26)36)25-21(29)15-30-27(33-25)32-22-7-6-19(14-24(22)37-5)35-10-8-34(4)9-11-35/h6-7,12-16H,8-11H2,1-5H3,(H,30,32,33).
What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
5-fluoro-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 507.59 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-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 134228504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).