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

C28H27ClF2N6O2 — CID 59631254

IUPAC2-(4-chloro-2-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine
SMILESCc1c(-c2cc(Cl)ccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C28H27ClF2N6O2/c1-17-26(23-12-18(29)2-3-32-23)34-22-14-19(30)13-21(31)25(22)27(17)35-24-15-20(36-4-8-38-9-5-36)16-33-28(24)37-6-10-39-11-7-37/h2-3,12-16H,4-11H2,1H3,(H,34,35)
InChIKeyHLKLVNZMJJNELN-UHFFFAOYSA-N
MW553.01 g/mol
LogP5.35
Rot. Bonds5

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

2-(4-chloro-2-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine (PubChem CID 59631254) has the molecular formula C28H27ClF2N6O2 and a molecular weight of 553.01 g/mol. Its IUPAC name is 2-(4-chloro-2-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine.

Molecular Properties

Compound Name2-(4-chloro-2-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine
PubChem CID59631254
Molecular FormulaC28H27ClF2N6O2
Molecular Weight553.01 g/mol
Exact Mass552.19
IUPAC Name2-(4-chloro-2-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine
SMILESCc1c(-c2cc(Cl)ccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C28H27ClF2N6O2/c1-17-26(23-12-18(29)2-3-32-23)34-22-14-19(30)13-21(31)25(22)27(17)35-24-15-20(36-4-8-38-9-5-36)16-33-28(24)37-6-10-39-11-7-37/h2-3,12-16H,4-11H2,1H3,(H,34,35)
InChIKeyHLKLVNZMJJNELN-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-(4-chloro-2-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine?
The IUPAC name of 2-(4-chloro-2-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine (CID 59631254) is 2-(4-chloro-2-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine.
What is the SMILES notation for 2-(4-chloro-2-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine?
The canonical SMILES for 2-(4-chloro-2-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine is Cc1c(-c2cc(Cl)ccn2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.
What is the InChIKey of 2-(4-chloro-2-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine?
The InChIKey is HLKLVNZMJJNELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N6O2/c1-17-26(23-12-18(29)2-3-32-23)34-22-14-19(30)13-21(31)25(22)27(17)35-24-15-20(36-4-8-38-9-5-36)16-33-28(24)37-6-10-39-11-7-37/h2-3,12-16H,4-11H2,1H3,(H,34,35).
What are the key properties of 2-(4-chloro-2-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine?
2-(4-chloro-2-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-(4-chloro-2-pyridinyl)-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methylquinolin-4-amine is sourced from PubChem (CID 59631254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).