6-chloro-2-(3,5-dimethylpiperazin-1-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C27H31ClF3N7O2 — CID 58227997

IUPAC6-chloro-2-(3,5-dimethylpiperazin-1-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESCC1CN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCOCC4)c(Cl)ccc3n2)CC(C)N1
InChIInChI=1S/C27H31ClF3N7O2/c1-16-14-38(15-17(2)35-16)23-6-3-19-21(36-23)5-4-20(28)24(19)25(39)32-13-22(37-7-9-40-10-8-37)18-11-33-26(34-12-18)27(29,30)31/h3-6,11-12,16-17,22,35H,7-10,13-15H2,1-2H3,(H,32,39)
InChIKeyJLPPLXKVOUCIAO-UHFFFAOYSA-N
MW578.04 g/mol
LogP3.69
Rot. Bonds6

About 6-chloro-2-(3,5-dimethylpiperazin-1-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

6-chloro-2-(3,5-dimethylpiperazin-1-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58227997) has the molecular formula C27H31ClF3N7O2 and a molecular weight of 578.04 g/mol. Its IUPAC name is 6-chloro-2-(3,5-dimethylpiperazin-1-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-(3,5-dimethylpiperazin-1-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58227997
Molecular FormulaC27H31ClF3N7O2
Molecular Weight578.04 g/mol
Exact Mass577.22
IUPAC Name6-chloro-2-(3,5-dimethylpiperazin-1-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESCC1CN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCOCC4)c(Cl)ccc3n2)CC(C)N1
InChIInChI=1S/C27H31ClF3N7O2/c1-16-14-38(15-17(2)35-16)23-6-3-19-21(36-23)5-4-20(28)24(19)25(39)32-13-22(37-7-9-40-10-8-37)18-11-33-26(34-12-18)27(29,30)31/h3-6,11-12,16-17,22,35H,7-10,13-15H2,1-2H3,(H,32,39)
InChIKeyJLPPLXKVOUCIAO-UHFFFAOYSA-N
XLogP3.69
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.04
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3,5-dimethylpiperazin-1-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-2-(3,5-dimethylpiperazin-1-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58227997) is 6-chloro-2-(3,5-dimethylpiperazin-1-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-2-(3,5-dimethylpiperazin-1-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-2-(3,5-dimethylpiperazin-1-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is CC1CN(c2ccc3c(C(=O)NCC(c4cnc(C(F)(F)F)nc4)N4CCOCC4)c(Cl)ccc3n2)CC(C)N1.
What is the InChIKey of 6-chloro-2-(3,5-dimethylpiperazin-1-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is JLPPLXKVOUCIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N7O2/c1-16-14-38(15-17(2)35-16)23-6-3-19-21(36-23)5-4-20(28)24(19)25(39)32-13-22(37-7-9-40-10-8-37)18-11-33-26(34-12-18)27(29,30)31/h3-6,11-12,16-17,22,35H,7-10,13-15H2,1-2H3,(H,32,39).
What are the key properties of 6-chloro-2-(3,5-dimethylpiperazin-1-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
6-chloro-2-(3,5-dimethylpiperazin-1-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 578.04 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3,5-dimethylpiperazin-1-yl)-N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58227997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).