8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

C28H28ClFN6O2 — CID 59631093

IUPAC8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2c(Cl)ccc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C28H28ClFN6O2/c1-18-25(22-4-2-3-7-31-22)34-27-20(29)5-6-21(30)24(27)26(18)33-23-16-19(35-8-12-37-13-9-35)17-32-28(23)36-10-14-38-15-11-36/h2-7,16-17H,8-15H2,1H3,(H,33,34)
InChIKeyYMILFJXVIVCFLF-UHFFFAOYSA-N
MW535.02 g/mol
LogP5.21
Rot. Bonds5

About 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 59631093) has the molecular formula C28H28ClFN6O2 and a molecular weight of 535.02 g/mol. Its IUPAC name is 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

Compound Name8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
PubChem CID59631093
Molecular FormulaC28H28ClFN6O2
Molecular Weight535.02 g/mol
Exact Mass534.19
IUPAC Name8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2c(Cl)ccc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C28H28ClFN6O2/c1-18-25(22-4-2-3-7-31-22)34-27-20(29)5-6-21(30)24(27)26(18)33-23-16-19(35-8-12-37-13-9-35)17-32-28(23)36-10-14-38-15-11-36/h2-7,16-17H,8-15H2,1H3,(H,33,34)
InChIKeyYMILFJXVIVCFLF-UHFFFAOYSA-N
XLogP5.21
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.02
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The IUPAC name of 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 59631093) is 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.
What is the SMILES notation for 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The canonical SMILES for 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is Cc1c(-c2ccccn2)nc2c(Cl)ccc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.
What is the InChIKey of 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The InChIKey is YMILFJXVIVCFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O2/c1-18-25(22-4-2-3-7-31-22)34-27-20(29)5-6-21(30)24(27)26(18)33-23-16-19(35-8-12-37-13-9-35)17-32-28(23)36-10-14-38-15-11-36/h2-7,16-17H,8-15H2,1H3,(H,33,34).
What are the key properties of 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 535.02 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(2,5-dimorpholin-4-yl-3-pyridinyl)-5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 59631093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).