3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine

C27H23FN10 — CID 134372928

IUPAC3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
SMILESNc1nccc(-c2cc(-c3ncn[nH]3)c3ncn(-c4cc(N5CCNCC5)nc5ccccc45)c3c2)c1F
InChIInChI=1S/C27H23FN10/c28-24-17(5-6-31-26(24)29)16-11-19(27-32-14-34-36-27)25-22(12-16)38(15-33-25)21-13-23(37-9-7-30-8-10-37)35-20-4-2-1-3-18(20)21/h1-6,11-15,30H,7-10H2,(H2,29,31)(H,32,34,36)
InChIKeyKLCWAPNWWMIIDK-UHFFFAOYSA-N
MW506.55 g/mol
LogP3.55
Rot. Bonds4

About 3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine

3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine (PubChem CID 134372928) has the molecular formula C27H23FN10 and a molecular weight of 506.55 g/mol. Its IUPAC name is 3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
PubChem CID134372928
Molecular FormulaC27H23FN10
Molecular Weight506.55 g/mol
Exact Mass506.21
IUPAC Name3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine
SMILESNc1nccc(-c2cc(-c3ncn[nH]3)c3ncn(-c4cc(N5CCNCC5)nc5ccccc45)c3c2)c1F
InChIInChI=1S/C27H23FN10/c28-24-17(5-6-31-26(24)29)16-11-19(27-32-14-34-36-27)25-22(12-16)38(15-33-25)21-13-23(37-9-7-30-8-10-37)35-20-4-2-1-3-18(20)21/h1-6,11-15,30H,7-10H2,(H2,29,31)(H,32,34,36)
InChIKeyKLCWAPNWWMIIDK-UHFFFAOYSA-N
XLogP3.55
TPSA126.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
The IUPAC name of 3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine (CID 134372928) is 3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
The canonical SMILES for 3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine is Nc1nccc(-c2cc(-c3ncn[nH]3)c3ncn(-c4cc(N5CCNCC5)nc5ccccc45)c3c2)c1F.
What is the InChIKey of 3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
The InChIKey is KLCWAPNWWMIIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN10/c28-24-17(5-6-31-26(24)29)16-11-19(27-32-14-34-36-27)25-22(12-16)38(15-33-25)21-13-23(37-9-7-30-8-10-37)35-20-4-2-1-3-18(20)21/h1-6,11-15,30H,7-10H2,(H2,29,31)(H,32,34,36).
What are the key properties of 3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine?
3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine has a molecular weight of 506.55 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(2-piperazin-1-ylquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 134372928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).