6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one

C24H29ClN6O3 — CID 167558888

IUPAC6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
SMILESCCC(=O)COc1cc2cc(Nc3nc(N4CCCN(C)CC4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C24H29ClN6O3/c1-4-18(32)15-34-21-13-16-12-17(6-7-20(16)30(3)23(21)33)27-22-19(25)14-26-24(28-22)31-9-5-8-29(2)10-11-31/h6-7,12-14H,4-5,8-11,15H2,1-3H3,(H,26,27,28)
InChIKeySPGWCLSACKIJLK-UHFFFAOYSA-N
MW484.99 g/mol
LogP3.23
Rot. Bonds7

About 6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one

6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one (PubChem CID 167558888) has the molecular formula C24H29ClN6O3 and a molecular weight of 484.99 g/mol. Its IUPAC name is 6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one.

Molecular Properties

Compound Name6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
PubChem CID167558888
Molecular FormulaC24H29ClN6O3
Molecular Weight484.99 g/mol
Exact Mass484.20
IUPAC Name6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
SMILESCCC(=O)COc1cc2cc(Nc3nc(N4CCCN(C)CC4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C24H29ClN6O3/c1-4-18(32)15-34-21-13-16-12-17(6-7-20(16)30(3)23(21)33)27-22-19(25)14-26-24(28-22)31-9-5-8-29(2)10-11-31/h6-7,12-14H,4-5,8-11,15H2,1-3H3,(H,26,27,28)
InChIKeySPGWCLSACKIJLK-UHFFFAOYSA-N
XLogP3.23
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-[[5-chloro-2-(4-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167532311
6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167582959
6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one
CID 167613201
6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-ethoxy-1-methylquinolin-2-one
CID 156729296
6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-(oxetan-3-ylmethyl)-3-(2-oxobutoxy)quinolin-2-one;6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-(2-cyclopropylethyl)-3-(2-oxobutoxy)quinolin-2-one
CID 167601504
6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167558885
2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137511
1-butyl-6-[[5-chloro-2-(3-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)quinolin-2-one
CID 167660493
2-[6-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137929
6-[[5-chloro-2-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one;6-[[5-chloro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one;6-[[5-chloro-2-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one;6-[[5-chloro-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
CID 167576530
2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
CID 135138077
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-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one?
The IUPAC name of 6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one (CID 167558888) is 6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one.
What is the SMILES notation for 6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one?
The canonical SMILES for 6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one is CCC(=O)COc1cc2cc(Nc3nc(N4CCCN(C)CC4)ncc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one?
The InChIKey is SPGWCLSACKIJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O3/c1-4-18(32)15-34-21-13-16-12-17(6-7-20(16)30(3)23(21)33)27-22-19(25)14-26-24(28-22)31-9-5-8-29(2)10-11-31/h6-7,12-14H,4-5,8-11,15H2,1-3H3,(H,26,27,28).
What are the key properties of 6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one?
6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one has a molecular weight of 484.99 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one is sourced from PubChem (CID 167558888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).