5,7-difluoro-N-[2-(4-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine

C31H27F2N5O2 — CID 50907823

IUPAC5,7-difluoro-N-[2-(4-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCOc1ccc(-c2ncc(N3CCOCC3)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)cc1
InChIInChI=1S/C31H27F2N5O2/c1-19-29(25-5-3-4-10-34-25)36-26-16-21(32)15-24(33)28(26)30(19)37-27-17-22(38-11-13-40-14-12-38)18-35-31(27)20-6-8-23(39-2)9-7-20/h3-10,15-18H,11-14H2,1-2H3,(H,36,37)
InChIKeyCPZKJHFUOQKOGN-UHFFFAOYSA-N
MW539.59 g/mol
LogP6.53
Rot. Bonds6

About 5,7-difluoro-N-[2-(4-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine

5,7-difluoro-N-[2-(4-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 50907823) has the molecular formula C31H27F2N5O2 and a molecular weight of 539.59 g/mol. Its IUPAC name is 5,7-difluoro-N-[2-(4-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

Compound Name5,7-difluoro-N-[2-(4-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine
PubChem CID50907823
Molecular FormulaC31H27F2N5O2
Molecular Weight539.59 g/mol
Exact Mass539.21
IUPAC Name5,7-difluoro-N-[2-(4-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCOc1ccc(-c2ncc(N3CCOCC3)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)cc1
InChIInChI=1S/C31H27F2N5O2/c1-19-29(25-5-3-4-10-34-25)36-26-16-21(32)15-24(33)28(26)30(19)37-27-17-22(38-11-13-40-14-12-38)18-35-31(27)20-6-8-23(39-2)9-7-20/h3-10,15-18H,11-14H2,1-2H3,(H,36,37)
InChIKeyCPZKJHFUOQKOGN-UHFFFAOYSA-N
XLogP6.53
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-N-[2-(4-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The IUPAC name of 5,7-difluoro-N-[2-(4-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 50907823) is 5,7-difluoro-N-[2-(4-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine.
What is the SMILES notation for 5,7-difluoro-N-[2-(4-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The canonical SMILES for 5,7-difluoro-N-[2-(4-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine is COc1ccc(-c2ncc(N3CCOCC3)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)cc1.
What is the InChIKey of 5,7-difluoro-N-[2-(4-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The InChIKey is CPZKJHFUOQKOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5O2/c1-19-29(25-5-3-4-10-34-25)36-26-16-21(32)15-24(33)28(26)30(19)37-27-17-22(38-11-13-40-14-12-38)18-35-31(27)20-6-8-23(39-2)9-7-20/h3-10,15-18H,11-14H2,1-2H3,(H,36,37).
What are the key properties of 5,7-difluoro-N-[2-(4-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine?
5,7-difluoro-N-[2-(4-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 539.59 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-N-[2-(4-methoxyphenyl)-5-morpholin-4-yl-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 50907823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).