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

C44H55ClN12 — CID 176935817

About 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

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 (PubChem CID 176935817) has the molecular formula C44H55ClN12 and a molecular weight of 787.46 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176935817
• Molecular Formula: C44H55ClN12
• Molecular Weight: 787.46 g/mol
• Exact Mass: 786.44
• IUPAC Name: 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
• SMILES: C=C(CCC1=Cc2cc(Nc3nc(N4CCC(CCN5CCN(c6cccc7c(C8CCC(=C)NC8=C)nn(C)c67)CC5)C4)ncc3Cl)cnc2N(C)C1=C)NC
• InChI: InChI=1S/C44H55ClN12/c1-28(46-5)11-13-33-23-34-24-35(25-47-43(34)53(6)31(33)4)50-42-38(45)26-48-44(51-42)57-18-16-32(27-57)15-17-55-19-21-56(22-20-55)39-10-8-9-37-40(52-54(7)41(37)39)36-14-12-29(2)49-30(36)3/h8-10,23-26,32,36,46,49H,1-4,11-22,27H2,5-7H3,(H,48,50,51)
• InChIKey: ZAVFJICQIZPYBE-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 105.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.46
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C(CCC1=Cc2cc(Nc3nc(N4CCC(CCN5CCN(c6cccc7c(C8CCC(=C)NC8=C)nn(C)c67)CC5)C4)ncc3Cl)cnc2N(C)C1=C)NC.

What is the InChIKey of 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?

The InChIKey is ZAVFJICQIZPYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55ClN12/c1-28(46-5)11-13-33-23-34-24-35(25-47-43(34)53(6)31(33)4)50-42-38(45)26-48-44(51-42)57-18-16-32(27-57)15-17-55-19-21-56(22-20-55)39-10-8-9-37-40(52-54(7)41(37)39)36-14-12-29(2)49-30(36)3/h8-10,23-26,32,36,46,49H,1-4,11-22,27H2,5-7H3,(H,48,50,51).

What are the key properties of 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?

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 has a molecular weight of 787.46 g/mol, XLogP of 7.55, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176935817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).