3-N-(5,7-difluoro-3-methyl-2-piperidin-1-ylquinolin-4-yl)-5-N-ethyl-5-N-methyl-2-morpholin-4-ylpyridine-3,5-diamine

C27H34F2N6O — CID 91122063

IUPAC3-N-(5,7-difluoro-3-methyl-2-piperidin-1-ylquinolin-4-yl)-5-N-ethyl-5-N-methyl-2-morpholin-4-ylpyridine-3,5-diamine
SMILESCCN(C)c1cnc(N2CCOCC2)c(Nc2c(C)c(N3CCCCC3)nc3cc(F)cc(F)c23)c1
InChIInChI=1S/C27H34F2N6O/c1-4-33(3)20-16-23(27(30-17-20)35-10-12-36-13-11-35)31-25-18(2)26(34-8-6-5-7-9-34)32-22-15-19(28)14-21(29)24(22)25/h14-17H,4-13H2,1-3H3,(H,31,32)
InChIKeyANWBRMHSHIZOKO-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.24
Rot. Bonds6

About 3-N-(5,7-difluoro-3-methyl-2-piperidin-1-ylquinolin-4-yl)-5-N-ethyl-5-N-methyl-2-morpholin-4-ylpyridine-3,5-diamine

3-N-(5,7-difluoro-3-methyl-2-piperidin-1-ylquinolin-4-yl)-5-N-ethyl-5-N-methyl-2-morpholin-4-ylpyridine-3,5-diamine (PubChem CID 91122063) has the molecular formula C27H34F2N6O and a molecular weight of 496.61 g/mol. Its IUPAC name is 3-N-(5,7-difluoro-3-methyl-2-piperidin-1-ylquinolin-4-yl)-5-N-ethyl-5-N-methyl-2-morpholin-4-ylpyridine-3,5-diamine.

Molecular Properties

Compound Name3-N-(5,7-difluoro-3-methyl-2-piperidin-1-ylquinolin-4-yl)-5-N-ethyl-5-N-methyl-2-morpholin-4-ylpyridine-3,5-diamine
PubChem CID91122063
Molecular FormulaC27H34F2N6O
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Name3-N-(5,7-difluoro-3-methyl-2-piperidin-1-ylquinolin-4-yl)-5-N-ethyl-5-N-methyl-2-morpholin-4-ylpyridine-3,5-diamine
SMILESCCN(C)c1cnc(N2CCOCC2)c(Nc2c(C)c(N3CCCCC3)nc3cc(F)cc(F)c23)c1
InChIInChI=1S/C27H34F2N6O/c1-4-33(3)20-16-23(27(30-17-20)35-10-12-36-13-11-35)31-25-18(2)26(34-8-6-5-7-9-34)32-22-15-19(28)14-21(29)24(22)25/h14-17H,4-13H2,1-3H3,(H,31,32)
InChIKeyANWBRMHSHIZOKO-UHFFFAOYSA-N
XLogP5.24
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-(5,7-difluoro-3-methyl-2-piperidin-1-ylquinolin-4-yl)-5-N-ethyl-5-N-methyl-2-morpholin-4-ylpyridine-3,5-diamine?
The IUPAC name of 3-N-(5,7-difluoro-3-methyl-2-piperidin-1-ylquinolin-4-yl)-5-N-ethyl-5-N-methyl-2-morpholin-4-ylpyridine-3,5-diamine (CID 91122063) is 3-N-(5,7-difluoro-3-methyl-2-piperidin-1-ylquinolin-4-yl)-5-N-ethyl-5-N-methyl-2-morpholin-4-ylpyridine-3,5-diamine.
What is the SMILES notation for 3-N-(5,7-difluoro-3-methyl-2-piperidin-1-ylquinolin-4-yl)-5-N-ethyl-5-N-methyl-2-morpholin-4-ylpyridine-3,5-diamine?
The canonical SMILES for 3-N-(5,7-difluoro-3-methyl-2-piperidin-1-ylquinolin-4-yl)-5-N-ethyl-5-N-methyl-2-morpholin-4-ylpyridine-3,5-diamine is CCN(C)c1cnc(N2CCOCC2)c(Nc2c(C)c(N3CCCCC3)nc3cc(F)cc(F)c23)c1.
What is the InChIKey of 3-N-(5,7-difluoro-3-methyl-2-piperidin-1-ylquinolin-4-yl)-5-N-ethyl-5-N-methyl-2-morpholin-4-ylpyridine-3,5-diamine?
The InChIKey is ANWBRMHSHIZOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O/c1-4-33(3)20-16-23(27(30-17-20)35-10-12-36-13-11-35)31-25-18(2)26(34-8-6-5-7-9-34)32-22-15-19(28)14-21(29)24(22)25/h14-17H,4-13H2,1-3H3,(H,31,32).
What are the key properties of 3-N-(5,7-difluoro-3-methyl-2-piperidin-1-ylquinolin-4-yl)-5-N-ethyl-5-N-methyl-2-morpholin-4-ylpyridine-3,5-diamine?
3-N-(5,7-difluoro-3-methyl-2-piperidin-1-ylquinolin-4-yl)-5-N-ethyl-5-N-methyl-2-morpholin-4-ylpyridine-3,5-diamine has a molecular weight of 496.61 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5,7-difluoro-3-methyl-2-piperidin-1-ylquinolin-4-yl)-5-N-ethyl-5-N-methyl-2-morpholin-4-ylpyridine-3,5-diamine is sourced from PubChem (CID 91122063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).