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

C26H26ClFN6 — CID 139593257

IUPAC7-chloro-N-[4-fluoro-3-[[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine
SMILESCc1cc(N2CCCCC2)nc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)n1
InChIInChI=1S/C26H26ClFN6/c1-17-13-25(34-11-3-2-4-12-34)33-26(31-17)30-16-18-14-20(6-8-22(18)28)32-23-9-10-29-24-15-19(27)5-7-21(23)24/h5-10,13-15H,2-4,11-12,16H2,1H3,(H,29,32)(H,30,31,33)
InChIKeyLEOIJJLGKRTKFQ-UHFFFAOYSA-N
MW476.99 g/mol
LogP6.47
Rot. Bonds6

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

7-chloro-N-[4-fluoro-3-[[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine (PubChem CID 139593257) has the molecular formula C26H26ClFN6 and a molecular weight of 476.99 g/mol. Its IUPAC name is 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[4-fluoro-3-[[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine
PubChem CID139593257
Molecular FormulaC26H26ClFN6
Molecular Weight476.99 g/mol
Exact Mass476.19
IUPAC Name7-chloro-N-[4-fluoro-3-[[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine
SMILESCc1cc(N2CCCCC2)nc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)n1
InChIInChI=1S/C26H26ClFN6/c1-17-13-25(34-11-3-2-4-12-34)33-26(31-17)30-16-18-14-20(6-8-22(18)28)32-23-9-10-29-24-15-19(27)5-7-21(23)24/h5-10,13-15H,2-4,11-12,16H2,1H3,(H,29,32)(H,30,31,33)
InChIKeyLEOIJJLGKRTKFQ-UHFFFAOYSA-N
XLogP6.47
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 56.47
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-piperidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine (CID 139593257) is 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-piperidin-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-piperidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine is Cc1cc(N2CCCCC2)nc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)n1.
What is the InChIKey of 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine?
The InChIKey is LEOIJJLGKRTKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6/c1-17-13-25(34-11-3-2-4-12-34)33-26(31-17)30-16-18-14-20(6-8-22(18)28)32-23-9-10-29-24-15-19(27)5-7-21(23)24/h5-10,13-15H,2-4,11-12,16H2,1H3,(H,29,32)(H,30,31,33).
What are the key properties of 7-chloro-N-[4-fluoro-3-[[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine?
7-chloro-N-[4-fluoro-3-[[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine has a molecular weight of 476.99 g/mol, XLogP of 6.47, 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-piperidin-1-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine is sourced from PubChem (CID 139593257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).