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6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-cyclohexyl-3-ethoxyquinolin-2-one

C27H34ClN5O2 — CID 156729380

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-cyclohexyl-3-ethoxyquinolin-2-one
SMILESCCOc1cc2cc(Nc3nc(N4CCCC(C)C4)ncc3Cl)ccc2n(C2CCCCC2)c1=O
InChIInChI=1S/C27H34ClN5O2/c1-3-35-24-15-19-14-20(11-12-23(19)33(26(24)34)21-9-5-4-6-10-21)30-25-22(28)16-29-27(31-25)32-13-7-8-18(2)17-32/h11-12,14-16,18,21H,3-10,13,17H2,1-2H3,(H,29,30,31)
InChIKeyMZMXNMQTULJTGB-UHFFFAOYSA-N
MW496.06 g/mol
LogP6.33
Rot. Bonds6

About 6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-cyclohexyl-3-ethoxyquinolin-2-one

6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-cyclohexyl-3-ethoxyquinolin-2-one (PubChem CID 156729380) has the molecular formula C27H34ClN5O2 and a molecular weight of 496.06 g/mol. Its IUPAC name is 6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-cyclohexyl-3-ethoxyquinolin-2-one.

Molecular Properties

Compound Name6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-cyclohexyl-3-ethoxyquinolin-2-one
PubChem CID156729380
Molecular FormulaC27H34ClN5O2
Molecular Weight496.06 g/mol
Exact Mass495.24
IUPAC Name6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-cyclohexyl-3-ethoxyquinolin-2-one
SMILESCCOc1cc2cc(Nc3nc(N4CCCC(C)C4)ncc3Cl)ccc2n(C2CCCCC2)c1=O
InChIInChI=1S/C27H34ClN5O2/c1-3-35-24-15-19-14-20(11-12-23(19)33(26(24)34)21-9-5-4-6-10-21)30-25-22(28)16-29-27(31-25)32-13-7-8-18(2)17-32/h11-12,14-16,18,21H,3-10,13,17H2,1-2H3,(H,29,30,31)
InChIKeyMZMXNMQTULJTGB-UHFFFAOYSA-N
XLogP6.33
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.06
LogP ≤ 56.33
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-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-cyclohexyl-3-ethoxyquinolin-2-one?
The IUPAC name of 6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-cyclohexyl-3-ethoxyquinolin-2-one (CID 156729380) is 6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-cyclohexyl-3-ethoxyquinolin-2-one.
What is the SMILES notation for 6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-cyclohexyl-3-ethoxyquinolin-2-one?
The canonical SMILES for 6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-cyclohexyl-3-ethoxyquinolin-2-one is CCOc1cc2cc(Nc3nc(N4CCCC(C)C4)ncc3Cl)ccc2n(C2CCCCC2)c1=O.
What is the InChIKey of 6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-cyclohexyl-3-ethoxyquinolin-2-one?
The InChIKey is MZMXNMQTULJTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O2/c1-3-35-24-15-19-14-20(11-12-23(19)33(26(24)34)21-9-5-4-6-10-21)30-25-22(28)16-29-27(31-25)32-13-7-8-18(2)17-32/h11-12,14-16,18,21H,3-10,13,17H2,1-2H3,(H,29,30,31).
What are the key properties of 6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-cyclohexyl-3-ethoxyquinolin-2-one?
6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-cyclohexyl-3-ethoxyquinolin-2-one has a molecular weight of 496.06 g/mol, XLogP of 6.33, 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-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-cyclohexyl-3-ethoxyquinolin-2-one is sourced from PubChem (CID 156729380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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