1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone

C35H41ClFN7O2 — CID 156729639

IUPAC1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone
SMILESC=C1C(C)=Cc2cc(Nc3nc(N4CCN(CC5(F)CCN(c6ccc(C(C)=O)c(OC)c6)CC5)CC4)ncc3Cl)ccc2N1C
InChIInChI=1S/C35H41ClFN7O2/c1-23-18-26-19-27(6-9-31(26)41(4)24(23)2)39-33-30(36)21-38-34(40-33)44-16-14-42(15-17-44)22-35(37)10-12-43(13-11-35)28-7-8-29(25(3)45)32(20-28)46-5/h6-9,18-21H,2,10-17,22H2,1,3-5H3,(H,38,39,40)
InChIKeyZQSIDQQXPYIJQJ-UHFFFAOYSA-N
MW646.21 g/mol
LogP6.58
Rot. Bonds8

About 1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone

1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone (PubChem CID 156729639) has the molecular formula C35H41ClFN7O2 and a molecular weight of 646.21 g/mol. Its IUPAC name is 1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone
PubChem CID156729639
Molecular FormulaC35H41ClFN7O2
Molecular Weight646.21 g/mol
Exact Mass645.30
IUPAC Name1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone
SMILESC=C1C(C)=Cc2cc(Nc3nc(N4CCN(CC5(F)CCN(c6ccc(C(C)=O)c(OC)c6)CC5)CC4)ncc3Cl)ccc2N1C
InChIInChI=1S/C35H41ClFN7O2/c1-23-18-26-19-27(6-9-31(26)41(4)24(23)2)39-33-30(36)21-38-34(40-33)44-16-14-42(15-17-44)22-35(37)10-12-43(13-11-35)28-7-8-29(25(3)45)32(20-28)46-5/h6-9,18-21H,2,10-17,22H2,1,3-5H3,(H,38,39,40)
InChIKeyZQSIDQQXPYIJQJ-UHFFFAOYSA-N
XLogP6.58
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.21
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-[1-(methylamino)ethenyl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 167581056
2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-oxo-1-propylquinolin-3-yl]oxy-N-methylacetamide
CID 135137773
6-[[5-chloro-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[1-(methylamino)ethenyl]-4H-quinazolin-2-one
CID 167637452
[1-[5-chloro-4-[(7-methyl-6-methylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl)amino]pyrimidin-2-yl]-4,4-difluoropiperidin-3-yl]methanol
CID 167211601
2-[4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-fluoroanilino]-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetaldehyde
CID 118105654
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
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 177118042
2-[[6-[[5-chloro-2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]oxy]-N,N-dimethylacetamide
CID 165379999
3-[6-[7-[4-[(3-but-3-enyl-1-methyl-2-methylidenequinolin-6-yl)amino]-5-chloropyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-2-yl]-1-methylindazol-3-yl]-6-methylidenepiperidin-2-one
CID 174291506
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
5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine
CID 174290761

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone (CID 156729639) is 1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone is C=C1C(C)=Cc2cc(Nc3nc(N4CCN(CC5(F)CCN(c6ccc(C(C)=O)c(OC)c6)CC5)CC4)ncc3Cl)ccc2N1C.
What is the InChIKey of 1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone?
The InChIKey is ZQSIDQQXPYIJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClFN7O2/c1-23-18-26-19-27(6-9-31(26)41(4)24(23)2)39-33-30(36)21-38-34(40-33)44-16-14-42(15-17-44)22-35(37)10-12-43(13-11-35)28-7-8-29(25(3)45)32(20-28)46-5/h6-9,18-21H,2,10-17,22H2,1,3-5H3,(H,38,39,40).
What are the key properties of 1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone?
1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone has a molecular weight of 646.21 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[5-chloro-4-[(1,3-dimethyl-2-methylidenequinolin-6-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]-4-fluoropiperidin-1-yl]-2-methoxyphenyl]ethanone is sourced from PubChem (CID 156729639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).