N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine

C48H63ClN12 — CID 176935798

About N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine

N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine (PubChem CID 176935798) has the molecular formula C48H63ClN12 and a molecular weight of 843.57 g/mol. Its IUPAC name is N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine.

Molecular Properties

• Compound Name: N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine
• PubChem CID: 176935798
• Molecular Formula: C48H63ClN12
• Molecular Weight: 843.57 g/mol
• Exact Mass: 842.50
• IUPAC Name: N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine
• SMILES: C=C(CCC1=Cc2cc(Nc3nc(N4CCC(CN5CCN(c6ccc7c(C8CCC(=C)NC8=C)nn(C)c7c6)CC5(C)C)CC4)ncc3Cl)cnc2N(C(C)C)C1=C)NC
• InChI: InChI=1S/C48H63ClN12/c1-30(2)61-34(6)36(13-11-31(3)50-9)23-37-24-38(26-51-46(37)61)54-45-42(49)27-52-47(55-45)58-19-17-35(18-20-58)28-60-22-21-59(29-48(60,7)8)39-14-16-41-43(25-39)57(10)56-44(41)40-15-12-32(4)53-33(40)5/h14,16,23-27,30,35,40,50,53H,3-6,11-13,15,17-22,28-29H2,1-2,7-10H3,(H,52,54,55)
• InChIKey: FJZBSVWFVNWQBU-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 105.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.57
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine?

The IUPAC name of N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine (CID 176935798) is N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine.

What is the SMILES notation for N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine?

The canonical SMILES for N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine is C=C(CCC1=Cc2cc(Nc3nc(N4CCC(CN5CCN(c6ccc7c(C8CCC(=C)NC8=C)nn(C)c7c6)CC5(C)C)CC4)ncc3Cl)cnc2N(C(C)C)C1=C)NC.

What is the InChIKey of N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine?

The InChIKey is FJZBSVWFVNWQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H63ClN12/c1-30(2)61-34(6)36(13-11-31(3)50-9)23-37-24-38(26-51-46(37)61)54-45-42(49)27-52-47(55-45)58-19-17-35(18-20-58)28-60-22-21-59(29-48(60,7)8)39-14-16-41-43(25-39)57(10)56-44(41)40-15-12-32(4)53-33(40)5/h14,16,23-27,30,35,40,50,53H,3-6,11-13,15,17-22,28-29H2,1-2,7-10H3,(H,52,54,55).

What are the key properties of N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine?

N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine has a molecular weight of 843.57 g/mol, XLogP of 9.11, 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-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]-6-[3-(methylamino)but-3-enyl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine is sourced from PubChem (CID 176935798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).