6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyquinolin-2-one

C25H29ClN6O3 — CID 165380122

IUPAC6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyquinolin-2-one
SMILESCC1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(O[C@@H]3CCN(C)C3=O)c(=O)n4C)n2)CC1
InChIInChI=1S/C25H29ClN6O3/c1-15-6-10-32(11-7-15)25-27-14-18(26)22(29-25)28-17-4-5-19-16(12-17)13-21(24(34)31(19)3)35-20-8-9-30(2)23(20)33/h4-5,12-15,20H,6-11H2,1-3H3,(H,27,28,29)/t20-/m1/s1
InChIKeyONQOJRNGZIWZKD-HXUWFJFHSA-N
MW497.00 g/mol
LogP3.57
Rot. Bonds5

About 6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyquinolin-2-one

6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyquinolin-2-one (PubChem CID 165380122) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is 6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyquinolin-2-one.

Molecular Properties

Compound Name6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyquinolin-2-one
PubChem CID165380122
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC Name6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyquinolin-2-one
SMILESCC1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(O[C@@H]3CCN(C)C3=O)c(=O)n4C)n2)CC1
InChIInChI=1S/C25H29ClN6O3/c1-15-6-10-32(11-7-15)25-27-14-18(26)22(29-25)28-17-4-5-19-16(12-17)13-21(24(34)31(19)3)35-20-8-9-30(2)23(20)33/h4-5,12-15,20H,6-11H2,1-3H3,(H,27,28,29)/t20-/m1/s1
InChIKeyONQOJRNGZIWZKD-HXUWFJFHSA-N
XLogP3.57
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137496
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
6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-ethoxy-1-methylquinolin-2-one
CID 156729296
6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167582959
2-[6-[[5-chloro-2-[(5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137908
(2R)-2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxypropanoic acid
CID 146434069
2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137511
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
6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one
CID 167536741
2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid
CID 135137504
2-[6-[[5-chloro-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137742
2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137636

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyquinolin-2-one?
The IUPAC name of 6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyquinolin-2-one (CID 165380122) is 6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyquinolin-2-one.
What is the SMILES notation for 6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyquinolin-2-one?
The canonical SMILES for 6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyquinolin-2-one is CC1CCN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(O[C@@H]3CCN(C)C3=O)c(=O)n4C)n2)CC1.
What is the InChIKey of 6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyquinolin-2-one?
The InChIKey is ONQOJRNGZIWZKD-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c1-15-6-10-32(11-7-15)25-27-14-18(26)22(29-25)28-17-4-5-19-16(12-17)13-21(24(34)31(19)3)35-20-8-9-30(2)23(20)33/h4-5,12-15,20H,6-11H2,1-3H3,(H,27,28,29)/t20-/m1/s1.
What are the key properties of 6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyquinolin-2-one?
6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyquinolin-2-one has a molecular weight of 497.00 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]oxyquinolin-2-one is sourced from PubChem (CID 165380122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).