1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one

C33H42F2N6O3 — CID 67507635

IUPAC1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one
SMILESCC1(C)CCC(=O)NC1.Cc1c(N2CC(C)(C)CCC2=O)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1
InChIInChI=1S/C26H29F2N5O2.C7H13NO/c1-16-24(30-18-12-19(14-29-13-18)32-6-8-35-9-7-32)23-20(28)10-17(27)11-21(23)31-25(16)33-15-26(2,3)5-4-22(33)34;1-7(2)4-3-6(9)8-5-7/h10-14H,4-9,15H2,1-3H3,(H,30,31);3-5H2,1-2H3,(H,8,9)
InChIKeyOVVQXSJCSIGZQW-UHFFFAOYSA-N
MW608.73 g/mol
LogP5.87
Rot. Bonds4

About 1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one

1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one (PubChem CID 67507635) has the molecular formula C33H42F2N6O3 and a molecular weight of 608.73 g/mol. Its IUPAC name is 1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one.

Molecular Properties

Compound Name1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one
PubChem CID67507635
Molecular FormulaC33H42F2N6O3
Molecular Weight608.73 g/mol
Exact Mass608.33
IUPAC Name1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one
SMILESCC1(C)CCC(=O)NC1.Cc1c(N2CC(C)(C)CCC2=O)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1
InChIInChI=1S/C26H29F2N5O2.C7H13NO/c1-16-24(30-18-12-19(14-29-13-18)32-6-8-35-9-7-32)23-20(28)10-17(27)11-21(23)31-25(16)33-15-26(2,3)5-4-22(33)34;1-7(2)4-3-6(9)8-5-7/h10-14H,4-9,15H2,1-3H3,(H,30,31);3-5H2,1-2H3,(H,8,9)
InChIKeyOVVQXSJCSIGZQW-UHFFFAOYSA-N
XLogP5.87
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one?
The IUPAC name of 1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one (CID 67507635) is 1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one.
What is the SMILES notation for 1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one?
The canonical SMILES for 1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one is CC1(C)CCC(=O)NC1.Cc1c(N2CC(C)(C)CCC2=O)nc2cc(F)cc(F)c2c1Nc1cncc(N2CCOCC2)c1.
What is the InChIKey of 1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one?
The InChIKey is OVVQXSJCSIGZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2.C7H13NO/c1-16-24(30-18-12-19(14-29-13-18)32-6-8-35-9-7-32)23-20(28)10-17(27)11-21(23)31-25(16)33-15-26(2,3)5-4-22(33)34;1-7(2)4-3-6(9)8-5-7/h10-14H,4-9,15H2,1-3H3,(H,30,31);3-5H2,1-2H3,(H,8,9).
What are the key properties of 1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one?
1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one has a molecular weight of 608.73 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,7-difluoro-3-methyl-4-[(5-morpholin-4-yl-3-pyridinyl)amino]quinolin-2-yl]-5,5-dimethylpiperidin-2-one;5,5-dimethylpiperidin-2-one is sourced from PubChem (CID 67507635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).