6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C26H30ClF2N7O — CID 58228326

IUPAC6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESCN1CCN(c2ncc(C(CNC(=O)c3c(Cl)ccc4ncccc34)N3CCC(F)(F)CC3)cn2)CC1
InChIInChI=1S/C26H30ClF2N7O/c1-34-11-13-36(14-12-34)25-32-15-18(16-33-25)22(35-9-6-26(28,29)7-10-35)17-31-24(37)23-19-3-2-8-30-21(19)5-4-20(23)27/h2-5,8,15-16,22H,6-7,9-14,17H2,1H3,(H,31,37)
InChIKeyQMWMDNKVMWHFSR-UHFFFAOYSA-N
MW530.02 g/mol
LogP3.63
Rot. Bonds6

About 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58228326) has the molecular formula C26H30ClF2N7O and a molecular weight of 530.02 g/mol. Its IUPAC name is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58228326
Molecular FormulaC26H30ClF2N7O
Molecular Weight530.02 g/mol
Exact Mass529.22
IUPAC Name6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESCN1CCN(c2ncc(C(CNC(=O)c3c(Cl)ccc4ncccc34)N3CCC(F)(F)CC3)cn2)CC1
InChIInChI=1S/C26H30ClF2N7O/c1-34-11-13-36(14-12-34)25-32-15-18(16-33-25)22(35-9-6-26(28,29)7-10-35)17-31-24(37)23-19-3-2-8-30-21(19)5-4-20(23)27/h2-5,8,15-16,22H,6-7,9-14,17H2,1H3,(H,31,37)
InChIKeyQMWMDNKVMWHFSR-UHFFFAOYSA-N
XLogP3.63
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.02
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-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-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58228326) is 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is CN1CCN(c2ncc(C(CNC(=O)c3c(Cl)ccc4ncccc34)N3CCC(F)(F)CC3)cn2)CC1.
What is the InChIKey of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is QMWMDNKVMWHFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF2N7O/c1-34-11-13-36(14-12-34)25-32-15-18(16-33-25)22(35-9-6-26(28,29)7-10-35)17-31-24(37)23-19-3-2-8-30-21(19)5-4-20(23)27/h2-5,8,15-16,22H,6-7,9-14,17H2,1H3,(H,31,37).
What are the key properties of 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 530.02 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58228326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).