7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine

C25H24ClFN6O — CID 155553473

IUPAC7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine
SMILESCc1cc(N2CCOCC2)nc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)n1
InChIInChI=1S/C25H24ClFN6O/c1-16-12-24(33-8-10-34-11-9-33)32-25(30-16)29-15-17-13-19(3-5-21(17)27)31-22-6-7-28-23-14-18(26)2-4-20(22)23/h2-7,12-14H,8-11,15H2,1H3,(H,28,31)(H,29,30,32)
InChIKeyJXVZLOCHZNFCQU-UHFFFAOYSA-N
MW478.96 g/mol
LogP5.32
Rot. Bonds6

About 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine

7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine (PubChem CID 155553473) has the molecular formula C25H24ClFN6O and a molecular weight of 478.96 g/mol. Its IUPAC name is 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine
PubChem CID155553473
Molecular FormulaC25H24ClFN6O
Molecular Weight478.96 g/mol
Exact Mass478.17
IUPAC Name7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine
SMILESCc1cc(N2CCOCC2)nc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)n1
InChIInChI=1S/C25H24ClFN6O/c1-16-12-24(33-8-10-34-11-9-33)32-25(30-16)29-15-17-13-19(3-5-21(17)27)31-22-6-7-28-23-14-18(26)2-4-20(22)23/h2-7,12-14H,8-11,15H2,1H3,(H,28,31)(H,29,30,32)
InChIKeyJXVZLOCHZNFCQU-UHFFFAOYSA-N
XLogP5.32
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine (CID 155553473) is 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine is Cc1cc(N2CCOCC2)nc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)n1.
What is the InChIKey of 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine?
The InChIKey is JXVZLOCHZNFCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O/c1-16-12-24(33-8-10-34-11-9-33)32-25(30-16)29-15-17-13-19(3-5-21(17)27)31-22-6-7-28-23-14-18(26)2-4-20(22)23/h2-7,12-14H,8-11,15H2,1H3,(H,28,31)(H,29,30,32).
What are the key properties of 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine?
7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine has a molecular weight of 478.96 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine is sourced from PubChem (CID 155553473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).