2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine

C28H27ClF2N6O2 — CID 59631166

IUPAC2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine
SMILESCc1c(-c2cncc(Cl)c2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C28H27ClF2N6O2/c1-17-26(18-10-19(29)15-32-14-18)34-23-12-20(30)11-22(31)25(23)27(17)35-24-13-21(36-2-6-38-7-3-36)16-33-28(24)37-4-8-39-9-5-37/h10-16H,2-9H2,1H3,(H,34,35)
InChIKeySEXIXPRNUUEZNC-UHFFFAOYSA-N
MW553.01 g/mol
LogP5.35
Rot. Bonds5

About 2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine

2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine (PubChem CID 59631166) has the molecular formula C28H27ClF2N6O2 and a molecular weight of 553.01 g/mol. Its IUPAC name is 2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine
PubChem CID59631166
Molecular FormulaC28H27ClF2N6O2
Molecular Weight553.01 g/mol
Exact Mass552.19
IUPAC Name2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine
SMILESCc1c(-c2cncc(Cl)c2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C28H27ClF2N6O2/c1-17-26(18-10-19(29)15-32-14-18)34-23-12-20(30)11-22(31)25(23)27(17)35-24-13-21(36-2-6-38-7-3-36)16-33-28(24)37-4-8-39-9-5-37/h10-16H,2-9H2,1H3,(H,34,35)
InChIKeySEXIXPRNUUEZNC-UHFFFAOYSA-N
XLogP5.35
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.01
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine?
The IUPAC name of 2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine (CID 59631166) is 2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine.
What is the SMILES notation for 2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine?
The canonical SMILES for 2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine is Cc1c(-c2cncc(Cl)c2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.
What is the InChIKey of 2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine?
The InChIKey is SEXIXPRNUUEZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N6O2/c1-17-26(18-10-19(29)15-32-14-18)34-23-12-20(30)11-22(31)25(23)27(17)35-24-13-21(36-2-6-38-7-3-36)16-33-28(24)37-4-8-39-9-5-37/h10-16H,2-9H2,1H3,(H,34,35).
What are the key properties of 2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine?
2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine has a molecular weight of 553.01 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine is sourced from PubChem (CID 59631166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).