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

C48H64ClN11 — CID 174290786

About 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

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 (PubChem CID 174290786) has the molecular formula C48H64ClN11 and a molecular weight of 830.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 174290786
• Molecular Formula: C48H64ClN11
• Molecular Weight: 830.57 g/mol
• Exact Mass: 829.50
• IUPAC Name: 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
• SMILES: C=CNC(=C)C(CCC)c1nn(C)c2cc(N3CCC(CN4CCN(c5ncc(Cl)c(Nc6ccc7c(c6)C=C(CCC(=C)NC)C(=C)N7C(C)C)n5)CC4)CC3)ccc12
• InChI: InChI=1S/C48H64ClN11/c1-10-12-41(34(6)51-11-2)46-42-17-16-40(29-45(42)56(9)55-46)58-21-19-36(20-22-58)31-57-23-25-59(26-24-57)48-52-30-43(49)47(54-48)53-39-15-18-44-38(28-39)27-37(14-13-33(5)50-8)35(7)60(44)32(3)4/h11,15-18,27-30,32,36,41,50-51H,2,5-7,10,12-14,19-26,31H2,1,3-4,8-9H3,(H,52,53,54)
• InChIKey: BMSCPAPLUWDOAW-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 92.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.57
LogP ≤ 5	9.57
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-(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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CNC(=C)C(CCC)c1nn(C)c2cc(N3CCC(CN4CCN(c5ncc(Cl)c(Nc6ccc7c(c6)C=C(CCC(=C)NC)C(=C)N7C(C)C)n5)CC4)CC3)ccc12.

What is the InChIKey of 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?

The InChIKey is BMSCPAPLUWDOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64ClN11/c1-10-12-41(34(6)51-11-2)46-42-17-16-40(29-45(42)56(9)55-46)58-21-19-36(20-22-58)31-57-23-25-59(26-24-57)48-52-30-43(49)47(54-48)53-39-15-18-44-38(28-39)27-37(14-13-33(5)50-8)35(7)60(44)32(3)4/h11,15-18,27-30,32,36,41,50-51H,2,5-7,10,12-14,19-26,31H2,1,3-4,8-9H3,(H,52,53,54).

What are the key properties of 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?

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 has a molecular weight of 830.57 g/mol, XLogP of 9.57, 17 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-(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 is sourced from PubChem (CID 174290786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).