7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine

C25H24ClFN6 — CID 155560383

IUPAC7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine
SMILESCc1cc(N2CCCC2)nc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)n1
InChIInChI=1S/C25H24ClFN6/c1-16-12-24(33-10-2-3-11-33)32-25(30-16)29-15-17-13-19(5-7-21(17)27)31-22-8-9-28-23-14-18(26)4-6-20(22)23/h4-9,12-14H,2-3,10-11,15H2,1H3,(H,28,31)(H,29,30,32)
InChIKeyHMOGLGIRIMBZNW-UHFFFAOYSA-N
MW462.96 g/mol
LogP6.08
Rot. Bonds6

About 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine

7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine (PubChem CID 155560383) has the molecular formula C25H24ClFN6 and a molecular weight of 462.96 g/mol. Its IUPAC name is 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine
PubChem CID155560383
Molecular FormulaC25H24ClFN6
Molecular Weight462.96 g/mol
Exact Mass462.17
IUPAC Name7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine
SMILESCc1cc(N2CCCC2)nc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)n1
InChIInChI=1S/C25H24ClFN6/c1-16-12-24(33-10-2-3-11-33)32-25(30-16)29-15-17-13-19(5-7-21(17)27)31-22-8-9-28-23-14-18(26)4-6-20(22)23/h4-9,12-14H,2-3,10-11,15H2,1H3,(H,28,31)(H,29,30,32)
InChIKeyHMOGLGIRIMBZNW-UHFFFAOYSA-N
XLogP6.08
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine (CID 155560383) is 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine is Cc1cc(N2CCCC2)nc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)n1.
What is the InChIKey of 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine?
The InChIKey is HMOGLGIRIMBZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6/c1-16-12-24(33-10-2-3-11-33)32-25(30-16)29-15-17-13-19(5-7-21(17)27)31-22-8-9-28-23-14-18(26)4-6-20(22)23/h4-9,12-14H,2-3,10-11,15H2,1H3,(H,28,31)(H,29,30,32).
What are the key properties of 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine?
7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine has a molecular weight of 462.96 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine is sourced from PubChem (CID 155560383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).