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

C43H54ClN9 — CID 174291651

IUPAC3-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
SMILESC=CCCC1=Cc2cc(Nc3nc(N4CCC(C(=C)N5CCN(c6cccc7c(C(C)CCC)nn(C)c67)CC5)CC4)ncc3Cl)ccc2N(C)C1=C
InChIInChI=1S/C43H54ClN9/c1-8-10-13-33-26-34-27-35(16-17-38(34)49(6)30(33)4)46-42-37(44)28-45-43(47-42)53-20-18-32(19-21-53)31(5)51-22-24-52(25-23-51)39-15-11-14-36-40(29(3)12-9-2)48-50(7)41(36)39/h8,11,14-17,26-29,32H,1,4-5,9-10,12-13,18-25H2,2-3,6-7H3,(H,45,46,47)
InChIKeyJMOWTPOFBHTDOH-UHFFFAOYSA-N
MW732.42 g/mol
LogP9.53
Rot. Bonds12

About 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

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 (PubChem CID 174291651) has the molecular formula C43H54ClN9 and a molecular weight of 732.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID174291651
Molecular FormulaC43H54ClN9
Molecular Weight732.42 g/mol
Exact Mass731.42
IUPAC Name3-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
SMILESC=CCCC1=Cc2cc(Nc3nc(N4CCC(C(=C)N5CCN(c6cccc7c(C(C)CCC)nn(C)c67)CC5)CC4)ncc3Cl)ccc2N(C)C1=C
InChIInChI=1S/C43H54ClN9/c1-8-10-13-33-26-34-27-35(16-17-38(34)49(6)30(33)4)46-42-37(44)28-45-43(47-42)53-20-18-32(19-21-53)31(5)51-22-24-52(25-23-51)39-15-11-14-36-40(29(3)12-9-2)48-50(7)41(36)39/h8,11,14-17,26-29,32H,1,4-5,9-10,12-13,18-25H2,2-3,6-7H3,(H,45,46,47)
InChIKeyJMOWTPOFBHTDOH-UHFFFAOYSA-N
XLogP9.53
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.42
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
6-but-3-enyl-N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]methyl]-3-fluoropiperidin-1-yl]pyrimidin-4-yl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine
CID 170629118
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
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-[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
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-chloro-2-N-(cyclohexylmethyl)-4-N-[1-methyl-3-[3-(methylamino)but-3-enyl]-2-methylidenequinolin-6-yl]pyrimidine-2,4-diamine
CID 174290761
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
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-[(1S)-1-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperidin-4-yl]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 170629978
N-[5-chloro-2-[4-[[4-fluoro-4-[1-methyl-3-[6-(methylamino)hepta-1,6-dien-3-yl]indazol-6-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-2-cyclopropyl-3,3-difluoro-7-methyl-6-methylidene-1,2,4,5-tetrahydroazepino[3,2-c]quinolin-10-amine
CID 170616877
3-[7-[4-[(1S)-1-[1-[5-chloro-4-[(7-oxo-8-propan-2-yl-1,8-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]-1-hydroxyethyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 176891497

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCC1=Cc2cc(Nc3nc(N4CCC(C(=C)N5CCN(c6cccc7c(C(C)CCC)nn(C)c67)CC5)CC4)ncc3Cl)ccc2N(C)C1=C.
What is the InChIKey of 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?
The InChIKey is JMOWTPOFBHTDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54ClN9/c1-8-10-13-33-26-34-27-35(16-17-38(34)49(6)30(33)4)46-42-37(44)28-45-43(47-42)53-20-18-32(19-21-53)31(5)51-22-24-52(25-23-51)39-15-11-14-36-40(29(3)12-9-2)48-50(7)41(36)39/h8,11,14-17,26-29,32H,1,4-5,9-10,12-13,18-25H2,2-3,6-7H3,(H,45,46,47).
What are the key properties of 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?
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 has a molecular weight of 732.42 g/mol, XLogP of 9.53, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174291651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).