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

C28H34FN7 — CID 122667293

IUPAC5-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ccn3)nc2)CC1
InChIInChI=1S/C28H34FN7/c1-5-34-10-12-35(13-11-34)18-21-6-7-26(31-17-21)33-27-16-22(8-9-30-27)23-14-24(29)28-25(15-23)36(19(2)3)20(4)32-28/h6-9,14-17,19H,5,10-13,18H2,1-4H3,(H,30,31,33)
InChIKeyWJENEGQQOQWXTQ-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.40
Rot. Bonds7

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

5-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridin-2-amine (PubChem CID 122667293) has the molecular formula C28H34FN7 and a molecular weight of 487.63 g/mol. Its IUPAC name is 5-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridin-2-amine
PubChem CID122667293
Molecular FormulaC28H34FN7
Molecular Weight487.63 g/mol
Exact Mass487.29
IUPAC Name5-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ccn3)nc2)CC1
InChIInChI=1S/C28H34FN7/c1-5-34-10-12-35(13-11-34)18-21-6-7-26(31-17-21)33-27-16-22(8-9-30-27)23-14-24(29)28-25(15-23)36(19(2)3)20(4)32-28/h6-9,14-17,19H,5,10-13,18H2,1-4H3,(H,30,31,33)
InChIKeyWJENEGQQOQWXTQ-UHFFFAOYSA-N
XLogP5.40
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridin-2-amine?
The IUPAC name of 5-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridin-2-amine (CID 122667293) is 5-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 5-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridin-2-amine?
The canonical SMILES for 5-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridin-2-amine is CCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ccn3)nc2)CC1.
What is the InChIKey of 5-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridin-2-amine?
The InChIKey is WJENEGQQOQWXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7/c1-5-34-10-12-35(13-11-34)18-21-6-7-26(31-17-21)33-27-16-22(8-9-30-27)23-14-24(29)28-25(15-23)36(19(2)3)20(4)32-28/h6-9,14-17,19H,5,10-13,18H2,1-4H3,(H,30,31,33).
What are the key properties of 5-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridin-2-amine?
5-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridin-2-amine has a molecular weight of 487.63 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylpiperazin-1-yl)methyl]-N-[4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 122667293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).