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

C26H32FN9 — CID 122667319

IUPACN-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
SMILESCCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIInChI=1S/C26H32FN9/c1-5-34-6-8-35(9-7-34)15-20-13-29-25(14-28-20)33-24-12-22(30-16-31-24)19-10-21(27)26-23(11-19)36(17(2)3)18(4)32-26/h10-14,16-17H,5-9,15H2,1-4H3,(H,29,30,31,33)
InChIKeyJINXSJRUNKRAKJ-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.19
Rot. Bonds7

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

N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine (PubChem CID 122667319) has the molecular formula C26H32FN9 and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
PubChem CID122667319
Molecular FormulaC26H32FN9
Molecular Weight489.60 g/mol
Exact Mass489.28
IUPAC NameN-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine
SMILESCCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIInChI=1S/C26H32FN9/c1-5-34-6-8-35(9-7-34)15-20-13-29-25(14-28-20)33-24-12-22(30-16-31-24)19-10-21(27)26-23(11-19)36(17(2)3)18(4)32-26/h10-14,16-17H,5-9,15H2,1-4H3,(H,29,30,31,33)
InChIKeyJINXSJRUNKRAKJ-UHFFFAOYSA-N
XLogP4.19
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine (CID 122667319) is N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine is CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1.
What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
The InChIKey is JINXSJRUNKRAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN9/c1-5-34-6-8-35(9-7-34)15-20-13-29-25(14-28-20)33-24-12-22(30-16-31-24)19-10-21(27)26-23(11-19)36(17(2)3)18(4)32-26/h10-14,16-17H,5-9,15H2,1-4H3,(H,29,30,31,33).
What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine?
N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine has a molecular weight of 489.60 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]pyrazin-2-yl]-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 122667319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).