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

C24H27ClF3N7O — CID 58227917

IUPAC2-(2-aminoethylamino)-6-chloro-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESNCCNc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCCCC3)c(Cl)ccc2n1
InChIInChI=1S/C24H27ClF3N7O/c25-17-5-6-18-16(4-7-20(34-18)30-9-8-29)21(17)22(36)31-14-19(35-10-2-1-3-11-35)15-12-32-23(33-13-15)24(26,27)28/h4-7,12-13,19H,1-3,8-11,14,29H2,(H,30,34)(H,31,36)
InChIKeySTBMPHHRYRDLLR-UHFFFAOYSA-N
MW521.98 g/mol
LogP4.02
Rot. Bonds8

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

2-(2-aminoethylamino)-6-chloro-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58227917) has the molecular formula C24H27ClF3N7O and a molecular weight of 521.98 g/mol. Its IUPAC name is 2-(2-aminoethylamino)-6-chloro-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethylamino)-6-chloro-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
PubChem CID58227917
Molecular FormulaC24H27ClF3N7O
Molecular Weight521.98 g/mol
Exact Mass521.19
IUPAC Name2-(2-aminoethylamino)-6-chloro-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
SMILESNCCNc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCCCC3)c(Cl)ccc2n1
InChIInChI=1S/C24H27ClF3N7O/c25-17-5-6-18-16(4-7-20(34-18)30-9-8-29)21(17)22(36)31-14-19(35-10-2-1-3-11-35)15-12-32-23(33-13-15)24(26,27)28/h4-7,12-13,19H,1-3,8-11,14,29H2,(H,30,34)(H,31,36)
InChIKeySTBMPHHRYRDLLR-UHFFFAOYSA-N
XLogP4.02
TPSA109.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.98
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)-6-chloro-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The IUPAC name of 2-(2-aminoethylamino)-6-chloro-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58227917) is 2-(2-aminoethylamino)-6-chloro-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.
What is the SMILES notation for 2-(2-aminoethylamino)-6-chloro-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The canonical SMILES for 2-(2-aminoethylamino)-6-chloro-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is NCCNc1ccc2c(C(=O)NCC(c3cnc(C(F)(F)F)nc3)N3CCCCC3)c(Cl)ccc2n1.
What is the InChIKey of 2-(2-aminoethylamino)-6-chloro-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
The InChIKey is STBMPHHRYRDLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N7O/c25-17-5-6-18-16(4-7-20(34-18)30-9-8-29)21(17)22(36)31-14-19(35-10-2-1-3-11-35)15-12-32-23(33-13-15)24(26,27)28/h4-7,12-13,19H,1-3,8-11,14,29H2,(H,30,34)(H,31,36).
What are the key properties of 2-(2-aminoethylamino)-6-chloro-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?
2-(2-aminoethylamino)-6-chloro-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 521.98 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)-6-chloro-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58227917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).