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

C42H50ClN9 — CID 174291309

About 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

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 (PubChem CID 174291309) has the molecular formula C42H50ClN9 and a molecular weight of 716.38 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 174291309
• Molecular Formula: C42H50ClN9
• Molecular Weight: 716.38 g/mol
• Exact Mass: 715.39
• IUPAC Name: 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
• SMILES: C=C(CCC1=Cc2cc(Nc3nc(N4CCCC(CCc5cccc6c(C7CCC(=C)NC7=C)nn(C)c56)C4)ncc3Cl)ccc2N(C)C1=C)NC
• InChI: InChI=1S/C42H50ClN9/c1-26(44-5)13-16-32-22-33-23-34(18-20-38(33)50(6)29(32)4)47-41-37(43)24-45-42(48-41)52-21-9-10-30(25-52)15-17-31-11-8-12-36-39(49-51(7)40(31)36)35-19-14-27(2)46-28(35)3/h8,11-12,18,20,22-24,30,35,44,46H,1-4,9-10,13-17,19,21,25H2,5-7H3,(H,45,47,48)
• InChIKey: DPBFANOTIUWIKK-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 86.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.38
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C(CCC1=Cc2cc(Nc3nc(N4CCCC(CCc5cccc6c(C7CCC(=C)NC7=C)nn(C)c56)C4)ncc3Cl)ccc2N(C)C1=C)NC.

What is the InChIKey of 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?

The InChIKey is DPBFANOTIUWIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50ClN9/c1-26(44-5)13-16-32-22-33-23-34(18-20-38(33)50(6)29(32)4)47-41-37(43)24-45-42(48-41)52-21-9-10-30(25-52)15-17-31-11-8-12-36-39(49-51(7)40(31)36)35-19-14-27(2)46-28(35)3/h8,11-12,18,20,22-24,30,35,44,46H,1-4,9-10,13-17,19,21,25H2,5-7H3,(H,45,47,48).

What are the key properties of 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?

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 has a molecular weight of 716.38 g/mol, XLogP of 8.96, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 174291309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).