2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide

C25H31ClN6O3 — CID 135138050

IUPAC2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide
SMILESCCNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C25H31ClN6O3/c1-5-27-22(33)14-35-21-10-17-9-18(6-7-20(17)31(4)24(21)34)29-23-19(26)11-28-25(30-23)32-12-15(2)8-16(3)13-32/h6-7,9-11,15-16H,5,8,12-14H2,1-4H3,(H,27,33)(H,28,29,30)/t15-,16+
InChIKeyPZTNWLIXYLRVPB-IYBDPMFKSA-N
MW499.02 g/mol
LogP3.72
Rot. Bonds7

About 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide

2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide (PubChem CID 135138050) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide
PubChem CID135138050
Molecular FormulaC25H31ClN6O3
Molecular Weight499.02 g/mol
Exact Mass498.21
IUPAC Name2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide
SMILESCCNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C25H31ClN6O3/c1-5-27-22(33)14-35-21-10-17-9-18(6-7-20(17)31(4)24(21)34)29-23-19(26)11-28-25(30-23)32-12-15(2)8-16(3)13-32/h6-7,9-11,15-16H,5,8,12-14H2,1-4H3,(H,27,33)(H,28,29,30)/t15-,16+
InChIKeyPZTNWLIXYLRVPB-IYBDPMFKSA-N
XLogP3.72
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide with MolForge

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Related Compounds

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CID 5330220
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CID 5330331
CID 5330331
CID 5330335
CID 5330335
CID 131632978
CID 131632978
CID 118475611
CID 118475611
CID 118475667
CID 118475667
CID 118475754
CID 118475754
CID 90667135
CID 90667135
CID 145990338
CID 145990338
CID 23071571
CID 23071571
CID 58539268
CID 58539268

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide (CID 135138050) is 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide.
What is the SMILES notation for 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide is CCNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide?
The InChIKey is PZTNWLIXYLRVPB-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-5-27-22(33)14-35-21-10-17-9-18(6-7-20(17)31(4)24(21)34)29-23-19(26)11-28-25(30-23)32-12-15(2)8-16(3)13-32/h6-7,9-11,15-16H,5,8,12-14H2,1-4H3,(H,27,33)(H,28,29,30)/t15-,16+.
What are the key properties of 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide?
2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide has a molecular weight of 499.02 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide is sourced from PubChem (CID 135138050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).