6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one

C25H32ClN5O2 — CID 135137793

IUPAC6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one
SMILESCC(C)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C25H32ClN5O2/c1-15(2)14-33-22-10-18-9-19(6-7-21(18)30(5)24(22)32)28-23-20(26)11-27-25(29-23)31-12-16(3)8-17(4)13-31/h6-7,9-11,15-17H,8,12-14H2,1-5H3,(H,27,28,29)/t16-,17+
InChIKeyLGJYQAHCPOOBPP-CALCHBBNSA-N
MW470.02 g/mol
LogP5.24
Rot. Bonds6

About 6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one

6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one (PubChem CID 135137793) has the molecular formula C25H32ClN5O2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one.

Molecular Properties

Compound Name6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one
PubChem CID135137793
Molecular FormulaC25H32ClN5O2
Molecular Weight470.02 g/mol
Exact Mass469.22
IUPAC Name6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one
SMILESCC(C)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C25H32ClN5O2/c1-15(2)14-33-22-10-18-9-19(6-7-21(18)30(5)24(22)32)28-23-20(26)11-27-25(29-23)31-12-16(3)8-17(4)13-31/h6-7,9-11,15-17H,8,12-14H2,1-5H3,(H,27,28,29)/t16-,17+
InChIKeyLGJYQAHCPOOBPP-CALCHBBNSA-N
XLogP5.24
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one?
The IUPAC name of 6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one (CID 135137793) is 6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one.
What is the SMILES notation for 6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one?
The canonical SMILES for 6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one is CC(C)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one?
The InChIKey is LGJYQAHCPOOBPP-CALCHBBNSA-N. The full InChI is InChI=1S/C25H32ClN5O2/c1-15(2)14-33-22-10-18-9-19(6-7-21(18)30(5)24(22)32)28-23-20(26)11-27-25(29-23)31-12-16(3)8-17(4)13-31/h6-7,9-11,15-17H,8,12-14H2,1-5H3,(H,27,28,29)/t16-,17+.
What are the key properties of 6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one?
6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one has a molecular weight of 470.02 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 6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one is sourced from PubChem (CID 135137793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).