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

C47H60ClN11 — CID 174290775

About 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

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 (PubChem CID 174290775) has the molecular formula C47H60ClN11 and a molecular weight of 814.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 174290775
• Molecular Formula: C47H60ClN11
• Molecular Weight: 814.53 g/mol
• Exact Mass: 813.47
• IUPAC Name: 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
• SMILES: C=C(CCC1=Cc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c(C8CCC(=C)NC8=C)nn(C)c67)CC5)CC4)ncc3Cl)ccc2N(C(C)C)C1=C)NC
• InChI: InChI=1S/C47H60ClN11/c1-30(2)59-34(6)36(14-12-31(3)49-7)26-37-27-38(15-17-42(37)59)52-46-41(48)28-50-47(53-46)58-24-22-56(23-25-58)29-35-18-20-57(21-19-35)43-11-9-10-40-44(54-55(8)45(40)43)39-16-13-32(4)51-33(39)5/h9-11,15,17,26-28,30,35,39,49,51H,3-6,12-14,16,18-25,29H2,1-2,7-8H3,(H,50,52,53)
• InChIKey: OLBGEKLNBVRRBC-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 92.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.53
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C(CCC1=Cc2cc(Nc3nc(N4CCN(CC5CCN(c6cccc7c(C8CCC(=C)NC8=C)nn(C)c67)CC5)CC4)ncc3Cl)ccc2N(C(C)C)C1=C)NC.

What is the InChIKey of 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?

The InChIKey is OLBGEKLNBVRRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60ClN11/c1-30(2)59-34(6)36(14-12-31(3)49-7)26-37-27-38(15-17-42(37)59)52-46-41(48)28-50-47(53-46)58-24-22-56(23-25-58)29-35-18-20-57(21-19-35)43-11-9-10-40-44(54-55(8)45(40)43)39-16-13-32(4)51-33(39)5/h9-11,15,17,26-28,30,35,39,49,51H,3-6,12-14,16,18-25,29H2,1-2,7-8H3,(H,50,52,53).

What are the key properties of 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?

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 has a molecular weight of 814.53 g/mol, XLogP of 8.93, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 174290775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).