6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C26H31ClF3N7O — CID 58227923

IUPAC6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESCNCCN(C)c1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCCCC3)c(Cl)ccc2n1
InChIInChI=1S/C26H31ClF3N7O/c1-31-10-13-36(2)22-9-6-18-20(35-22)8-7-19(27)23(18)24(38)32-16-21(37-11-4-3-5-12-37)17-14-33-25(34-15-17)26(28,29)30/h6-9,14-15,21,31H,3-5,10-13,16H2,1-2H3,(H,32,38)
InChIKeyCMPBDKDDHVDUGS-UHFFFAOYSA-N
MW550.03 g/mol
LogP4.31
Rot. Bonds9

About 6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58227923) has the molecular formula C26H31ClF3N7O and a molecular weight of 550.03 g/mol. Its IUPAC name is 6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58227923
Molecular FormulaC26H31ClF3N7O
Molecular Weight550.03 g/mol
Exact Mass549.22
IUPAC Name6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESCNCCN(C)c1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCCCC3)c(Cl)ccc2n1
InChIInChI=1S/C26H31ClF3N7O/c1-31-10-13-36(2)22-9-6-18-20(35-22)8-7-19(27)23(18)24(38)32-16-21(37-11-4-3-5-12-37)17-14-33-25(34-15-17)26(28,29)30/h6-9,14-15,21,31H,3-5,10-13,16H2,1-2H3,(H,32,38)
InChIKeyCMPBDKDDHVDUGS-UHFFFAOYSA-N
XLogP4.31
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.03
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58227923) is 6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is CNCCN(C)c1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCCCC3)c(Cl)ccc2n1.
What is the InChIKey of 6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is CMPBDKDDHVDUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3N7O/c1-31-10-13-36(2)22-9-6-18-20(35-22)8-7-19(27)23(18)24(38)32-16-21(37-11-4-3-5-12-37)17-14-33-25(34-15-17)26(28,29)30/h6-9,14-15,21,31H,3-5,10-13,16H2,1-2H3,(H,32,38).
What are the key properties of 6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 550.03 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58227923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).