6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide

C31H26ClFN8O2 — CID 126531986

IUPAC6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(N4CCNC(=O)C4)nc3)cc12)c1nc(C(=O)Nc2ccccc2)ccc1F
InChIInChI=1S/C31H26ClFN8O2/c1-18(28-24(33)8-10-26(40-28)30(43)39-21-5-3-2-4-6-21)38-29-22-13-19(7-9-25(22)35-16-23(29)32)20-14-36-31(37-15-20)41-12-11-34-27(42)17-41/h2-10,13-16,18H,11-12,17H2,1H3,(H,34,42)(H,35,38)(H,39,43)
InChIKeyFTBSAGMSGRGMTE-UHFFFAOYSA-N
MW597.05 g/mol
LogP5.24
Rot. Bonds7

About 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide

6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide (PubChem CID 126531986) has the molecular formula C31H26ClFN8O2 and a molecular weight of 597.05 g/mol. Its IUPAC name is 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide
PubChem CID126531986
Molecular FormulaC31H26ClFN8O2
Molecular Weight597.05 g/mol
Exact Mass596.19
IUPAC Name6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide
SMILESCC(Nc1c(Cl)cnc2ccc(-c3cnc(N4CCNC(=O)C4)nc3)cc12)c1nc(C(=O)Nc2ccccc2)ccc1F
InChIInChI=1S/C31H26ClFN8O2/c1-18(28-24(33)8-10-26(40-28)30(43)39-21-5-3-2-4-6-21)38-29-22-13-19(7-9-25(22)35-16-23(29)32)20-14-36-31(37-15-20)41-12-11-34-27(42)17-41/h2-10,13-16,18H,11-12,17H2,1H3,(H,34,42)(H,35,38)(H,39,43)
InChIKeyFTBSAGMSGRGMTE-UHFFFAOYSA-N
XLogP5.24
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.05
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide?
The IUPAC name of 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide (CID 126531986) is 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide.
What is the SMILES notation for 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide?
The canonical SMILES for 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide is CC(Nc1c(Cl)cnc2ccc(-c3cnc(N4CCNC(=O)C4)nc3)cc12)c1nc(C(=O)Nc2ccccc2)ccc1F.
What is the InChIKey of 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide?
The InChIKey is FTBSAGMSGRGMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN8O2/c1-18(28-24(33)8-10-26(40-28)30(43)39-21-5-3-2-4-6-21)38-29-22-13-19(7-9-25(22)35-16-23(29)32)20-14-36-31(37-15-20)41-12-11-34-27(42)17-41/h2-10,13-16,18H,11-12,17H2,1H3,(H,34,42)(H,35,38)(H,39,43).
What are the key properties of 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide?
6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide has a molecular weight of 597.05 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[3-chloro-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-5-fluoro-N-phenylpyridine-2-carboxamide is sourced from PubChem (CID 126531986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).