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

C45H55ClFN11 — CID 170629118

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

6-but-3-enyl-N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]methyl]-3-fluoropiperidin-1-yl]pyrimidin-4-yl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine (PubChem CID 170629118) has the molecular formula C45H55ClFN11 and a molecular weight of 804.46 g/mol. Its IUPAC name is 6-but-3-enyl-N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]methyl]-3-fluoropiperidin-1-yl]pyrimidin-4-yl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine.

Molecular Properties

• Compound Name: 6-but-3-enyl-N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]methyl]-3-fluoropiperidin-1-yl]pyrimidin-4-yl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine
• PubChem CID: 170629118
• Molecular Formula: C45H55ClFN11
• Molecular Weight: 804.46 g/mol
• Exact Mass: 803.43
• IUPAC Name: 6-but-3-enyl-N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]methyl]-3-fluoropiperidin-1-yl]pyrimidin-4-yl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine
• SMILES: C=CCCC1=Cc2cc(Nc3nc(N4CCC(CN5CCN(c6cccc7c(C8CCC(=C)NC8=C)nn(C)c67)CC5)C(F)C4)ncc3Cl)cnc2N(C(C)C)C1=C
• InChI: InChI=1S/C45H55ClFN11/c1-8-9-11-32-22-34-23-35(24-48-44(34)58(28(2)3)31(32)6)51-43-38(46)25-49-45(52-43)57-17-16-33(39(47)27-57)26-55-18-20-56(21-19-55)40-13-10-12-37-41(53-54(7)42(37)40)36-15-14-29(4)50-30(36)5/h8,10,12-13,22-25,28,33,36,39,50H,1,4-6,9,11,14-21,26-27H2,2-3,7H3,(H,49,51,52)
• InChIKey: PTPDUSKVOYAKDQ-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 93.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.46
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-but-3-enyl-N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]methyl]-3-fluoropiperidin-1-yl]pyrimidin-4-yl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine (CID 170629118) is 6-but-3-enyl-N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]methyl]-3-fluoropiperidin-1-yl]pyrimidin-4-yl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine.

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

The canonical SMILES for 6-but-3-enyl-N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]methyl]-3-fluoropiperidin-1-yl]pyrimidin-4-yl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine is C=CCCC1=Cc2cc(Nc3nc(N4CCC(CN5CCN(c6cccc7c(C8CCC(=C)NC8=C)nn(C)c67)CC5)C(F)C4)ncc3Cl)cnc2N(C(C)C)C1=C.

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

The InChIKey is PTPDUSKVOYAKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55ClFN11/c1-8-9-11-32-22-34-23-35(24-48-44(34)58(28(2)3)31(32)6)51-43-38(46)25-49-45(52-43)57-17-16-33(39(47)27-57)26-55-18-20-56(21-19-55)40-13-10-12-37-41(53-54(7)42(37)40)36-15-14-29(4)50-30(36)5/h8,10,12-13,22-25,28,33,36,39,50H,1,4-6,9,11,14-21,26-27H2,2-3,7H3,(H,49,51,52).

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

6-but-3-enyl-N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]methyl]-3-fluoropiperidin-1-yl]pyrimidin-4-yl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine has a molecular weight of 804.46 g/mol, XLogP of 8.73, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-but-3-enyl-N-[5-chloro-2-[4-[[4-[3-(2,6-dimethylidenepiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]methyl]-3-fluoropiperidin-1-yl]pyrimidin-4-yl]-7-methylidene-8-propan-2-yl-1,8-naphthyridin-3-amine is sourced from PubChem (CID 170629118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).