5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine

C27H35ClN6 — CID 174290761

IUPAC5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine
SMILESC=C(CCC1=Cc2cc(Nc3nc(NCC4CCCCC4)ncc3Cl)ccc2N(C)C1=C)NC
InChIInChI=1S/C27H35ClN6/c1-18(29-3)10-11-21-14-22-15-23(12-13-25(22)34(4)19(21)2)32-26-24(28)17-31-27(33-26)30-16-20-8-6-5-7-9-20/h12-15,17,20,29H,1-2,5-11,16H2,3-4H3,(H2,30,31,32,33)
InChIKeyMRLJJZRNQNMLPV-UHFFFAOYSA-N
MW479.07 g/mol
LogP6.73
Rot. Bonds9

About 5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine

5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine (PubChem CID 174290761) has the molecular formula C27H35ClN6 and a molecular weight of 479.07 g/mol. Its IUPAC name is 5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine
PubChem CID174290761
Molecular FormulaC27H35ClN6
Molecular Weight479.07 g/mol
Exact Mass478.26
IUPAC Name5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine
SMILESC=C(CCC1=Cc2cc(Nc3nc(NCC4CCCCC4)ncc3Cl)ccc2N(C)C1=C)NC
InChIInChI=1S/C27H35ClN6/c1-18(29-3)10-11-21-14-22-15-23(12-13-25(22)34(4)19(21)2)32-26-24(28)17-31-27(33-26)30-16-20-8-6-5-7-9-20/h12-15,17,20,29H,1-2,5-11,16H2,3-4H3,(H2,30,31,32,33)
InChIKeyMRLJJZRNQNMLPV-UHFFFAOYSA-N
XLogP6.73
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.07
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

N-[5-chloro-2-[3-[2-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]ethyl]piperidin-1-yl]pyrimidin-4-yl]-1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-amine
CID 174291309
N-[5-chloro-2-[4-[[1-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-3-[3-(methylamino)but-3-enyl]-2-methylidene-1-propan-2-ylquinolin-6-amine
CID 174290775
N-[5-chloro-2-[3-[2-[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]pyrimidin-4-yl]-8-methyl-6-[3-(methylamino)but-3-enyl]-7-methylidene-1,8-naphthyridin-3-amine
CID 176935817
N-[5-chloro-2-(3,4-dimethylpiperidin-1-yl)pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine
CID 176935786
2-[[6-[[5-chloro-2-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]anilino]cyclohexyl]methylamino]pyrimidin-4-yl]amino]-2-hydroxy-1-methyl-2H-quinolin-3-yl]oxy]-N-methylacetamide
CID 174291976
N-[5-chloro-2-[4-[[1-[3-[2-(ethenylamino)hex-1-en-3-yl]-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]-3-[3-(methylamino)but-3-enyl]-2-methylidene-1-propan-2-ylquinolin-6-amine
CID 174290786
3-but-3-enyl-N-[5-chloro-2-[4-[1-[4-(1-methyl-3-pentan-2-ylindazol-7-yl)piperazin-1-yl]ethenyl]piperidin-1-yl]pyrimidin-4-yl]-1-methyl-2-methylidenequinolin-6-amine
CID 174291651
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
N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine
CID 176935798
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
[5-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]methanol
CID 162732612
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine?
The IUPAC name of 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) is 5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine is C=C(CCC1=Cc2cc(Nc3nc(NCC4CCCCC4)ncc3Cl)ccc2N(C)C1=C)NC.
What is the InChIKey of 5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine?
The InChIKey is MRLJJZRNQNMLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6/c1-18(29-3)10-11-21-14-22-15-23(12-13-25(22)34(4)19(21)2)32-26-24(28)17-31-27(33-26)30-16-20-8-6-5-7-9-20/h12-15,17,20,29H,1-2,5-11,16H2,3-4H3,(H2,30,31,32,33).
What are the key properties of 5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine?
5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine has a molecular weight of 479.07 g/mol, XLogP of 6.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 174290761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).