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

C27H32F2N8 — CID 122667361

IUPAC5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrazin-2-amine
SMILESCCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)cn2)CC1
InChIInChI=1S/C27H32F2N8/c1-5-35-6-8-36(9-7-35)16-20-13-31-26(15-30-20)34-25-12-21(23(29)14-32-25)19-10-22(28)27-24(11-19)37(17(2)3)18(4)33-27/h10-15,17H,5-9,16H2,1-4H3,(H,31,32,34)
InChIKeyWWTFYOIDRQEIOZ-UHFFFAOYSA-N
MW506.61 g/mol
LogP4.94
Rot. Bonds7

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

5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrazin-2-amine (PubChem CID 122667361) has the molecular formula C27H32F2N8 and a molecular weight of 506.61 g/mol. Its IUPAC name is 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrazin-2-amine
PubChem CID122667361
Molecular FormulaC27H32F2N8
Molecular Weight506.61 g/mol
Exact Mass506.27
IUPAC Name5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrazin-2-amine
SMILESCCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)cn2)CC1
InChIInChI=1S/C27H32F2N8/c1-5-35-6-8-36(9-7-35)16-20-13-31-26(15-30-20)34-25-12-21(23(29)14-32-25)19-10-22(28)27-24(11-19)37(17(2)3)18(4)33-27/h10-15,17H,5-9,16H2,1-4H3,(H,31,32,34)
InChIKeyWWTFYOIDRQEIOZ-UHFFFAOYSA-N
XLogP4.94
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrazin-2-amine?
The IUPAC name of 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrazin-2-amine (CID 122667361) is 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrazin-2-amine.
What is the SMILES notation for 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrazin-2-amine?
The canonical SMILES for 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrazin-2-amine is CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)cn2)CC1.
What is the InChIKey of 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrazin-2-amine?
The InChIKey is WWTFYOIDRQEIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N8/c1-5-35-6-8-36(9-7-35)16-20-13-31-26(15-30-20)34-25-12-21(23(29)14-32-25)19-10-22(28)27-24(11-19)37(17(2)3)18(4)33-27/h10-15,17H,5-9,16H2,1-4H3,(H,31,32,34).
What are the key properties of 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrazin-2-amine?
5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrazin-2-amine has a molecular weight of 506.61 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrazin-2-amine is sourced from PubChem (CID 122667361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).