6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine

C27H34FN9 — CID 122667249

IUPAC6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine
SMILESCc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(C(C)C)CC5)cn4)ncn3)cc2n1C(C)C
InChIInChI=1S/C27H34FN9/c1-17(2)36-8-6-35(7-9-36)15-21-13-30-26(14-29-21)34-25-12-23(31-16-32-25)20-10-22(28)27-24(11-20)37(18(3)4)19(5)33-27/h10-14,16-18H,6-9,15H2,1-5H3,(H,30,31,32,34)
InChIKeyHTNZLGGHWZIRJC-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.58
Rot. Bonds7

About 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine

6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine (PubChem CID 122667249) has the molecular formula C27H34FN9 and a molecular weight of 503.63 g/mol. Its IUPAC name is 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine
PubChem CID122667249
Molecular FormulaC27H34FN9
Molecular Weight503.63 g/mol
Exact Mass503.29
IUPAC Name6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine
SMILESCc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(C(C)C)CC5)cn4)ncn3)cc2n1C(C)C
InChIInChI=1S/C27H34FN9/c1-17(2)36-8-6-35(7-9-36)15-21-13-30-26(14-29-21)34-25-12-23(31-16-32-25)20-10-22(28)27-24(11-20)37(18(3)4)19(5)33-27/h10-14,16-18H,6-9,15H2,1-5H3,(H,30,31,32,34)
InChIKeyHTNZLGGHWZIRJC-UHFFFAOYSA-N
XLogP4.58
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine?
The IUPAC name of 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine (CID 122667249) is 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine?
The canonical SMILES for 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine is Cc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(C(C)C)CC5)cn4)ncn3)cc2n1C(C)C.
What is the InChIKey of 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine?
The InChIKey is HTNZLGGHWZIRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN9/c1-17(2)36-8-6-35(7-9-36)15-21-13-30-26(14-29-21)34-25-12-23(31-16-32-25)20-10-22(28)27-24(11-20)37(18(3)4)19(5)33-27/h10-14,16-18H,6-9,15H2,1-5H3,(H,30,31,32,34).
What are the key properties of 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine?
6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine has a molecular weight of 503.63 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]pyrazin-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 122667249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).