[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]-(4,4-difluoropiperidin-1-yl)methanone

C26H28F2N4O2 — CID 53330576

IUPAC[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCC(F)(F)CC2)c1-c1ccc2nc(N)c(N3CCOCC3)cc2c1
InChIInChI=1S/C26H28F2N4O2/c1-17-3-2-4-20(25(33)32-9-7-26(27,28)8-10-32)23(17)18-5-6-21-19(15-18)16-22(24(29)30-21)31-11-13-34-14-12-31/h2-6,15-16H,7-14H2,1H3,(H2,29,30)
InChIKeyPGCCCKOFIJQNQT-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.50
Rot. Bonds3

About [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]-(4,4-difluoropiperidin-1-yl)methanone

[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 53330576) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID53330576
Molecular FormulaC26H28F2N4O2
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCC(F)(F)CC2)c1-c1ccc2nc(N)c(N3CCOCC3)cc2c1
InChIInChI=1S/C26H28F2N4O2/c1-17-3-2-4-20(25(33)32-9-7-26(27,28)8-10-32)23(17)18-5-6-21-19(15-18)16-22(24(29)30-21)31-11-13-34-14-12-31/h2-6,15-16H,7-14H2,1H3,(H2,29,30)
InChIKeyPGCCCKOFIJQNQT-UHFFFAOYSA-N
XLogP4.50
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]-(4,4-difluoropiperidin-1-yl)methanone (CID 53330576) is [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]-(4,4-difluoropiperidin-1-yl)methanone is Cc1cccc(C(=O)N2CCC(F)(F)CC2)c1-c1ccc2nc(N)c(N3CCOCC3)cc2c1.
What is the InChIKey of [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is PGCCCKOFIJQNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-17-3-2-4-20(25(33)32-9-7-26(27,28)8-10-32)23(17)18-5-6-21-19(15-18)16-22(24(29)30-21)31-11-13-34-14-12-31/h2-6,15-16H,7-14H2,1H3,(H2,29,30).
What are the key properties of [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]-(4,4-difluoropiperidin-1-yl)methanone?
[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 466.53 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-3-methylphenyl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 53330576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).