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

C45H41ClF4N8O4 — CID 67507757

IUPAC4-chloro-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinolin-4-amine
SMILESCOc1cncc(-c2nc3cc(F)cc(F)c3c(Cl)c2C)c1.COc1cncc(-c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)c1
InChIInChI=1S/C29H30F2N6O3.C16H11ClF2N2O/c1-18-27(19-11-22(38-2)17-32-15-19)34-24-13-20(30)12-23(31)26(24)28(18)35-25-14-21(36-3-7-39-8-4-36)16-33-29(25)37-5-9-40-10-6-37;1-8-15(17)14-12(19)4-10(18)5-13(14)21-16(8)9-3-11(22-2)7-20-6-9/h11-17H,3-10H2,1-2H3,(H,34,35);3-7H,1-2H3
InChIKeyHFUUEEKDVGQMEC-UHFFFAOYSA-N
MW869.32 g/mol
LogP9.25
Rot. Bonds8

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

4-chloro-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinolin-4-amine (PubChem CID 67507757) has the molecular formula C45H41ClF4N8O4 and a molecular weight of 869.32 g/mol. Its IUPAC name is 4-chloro-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinolin-4-amine.

Molecular Properties

Compound Name4-chloro-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinolin-4-amine
PubChem CID67507757
Molecular FormulaC45H41ClF4N8O4
Molecular Weight869.32 g/mol
Exact Mass868.29
IUPAC Name4-chloro-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinolin-4-amine
SMILESCOc1cncc(-c2nc3cc(F)cc(F)c3c(Cl)c2C)c1.COc1cncc(-c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)c1
InChIInChI=1S/C29H30F2N6O3.C16H11ClF2N2O/c1-18-27(19-11-22(38-2)17-32-15-19)34-24-13-20(30)12-23(31)26(24)28(18)35-25-14-21(36-3-7-39-8-4-36)16-33-29(25)37-5-9-40-10-6-37;1-8-15(17)14-12(19)4-10(18)5-13(14)21-16(8)9-3-11(22-2)7-20-6-9/h11-17H,3-10H2,1-2H3,(H,34,35);3-7H,1-2H3
InChIKeyHFUUEEKDVGQMEC-UHFFFAOYSA-N
XLogP9.25
TPSA119.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.32
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-chloro-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinolin-4-amine?
The IUPAC name of 4-chloro-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinolin-4-amine (CID 67507757) is 4-chloro-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinolin-4-amine.
What is the SMILES notation for 4-chloro-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinolin-4-amine?
The canonical SMILES for 4-chloro-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinolin-4-amine is COc1cncc(-c2nc3cc(F)cc(F)c3c(Cl)c2C)c1.COc1cncc(-c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)c1.
What is the InChIKey of 4-chloro-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinolin-4-amine?
The InChIKey is HFUUEEKDVGQMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O3.C16H11ClF2N2O/c1-18-27(19-11-22(38-2)17-32-15-19)34-24-13-20(30)12-23(31)26(24)28(18)35-25-14-21(36-3-7-39-8-4-36)16-33-29(25)37-5-9-40-10-6-37;1-8-15(17)14-12(19)4-10(18)5-13(14)21-16(8)9-3-11(22-2)7-20-6-9/h11-17H,3-10H2,1-2H3,(H,34,35);3-7H,1-2H3.
What are the key properties of 4-chloro-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinolin-4-amine?
4-chloro-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinolin-4-amine has a molecular weight of 869.32 g/mol, XLogP of 9.25, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinoline;N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5,7-difluoro-2-(5-methoxy-3-pyridinyl)-3-methylquinolin-4-amine is sourced from PubChem (CID 67507757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).