2-amino-4-[4-[butyl(ethoxymethyl)amino]-6-chloro-2-[[1-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C55H63ClF2N10O4S — CID 171786664

About 2-amino-4-[4-[butyl(ethoxymethyl)amino]-6-chloro-2-[[1-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[butyl(ethoxymethyl)amino]-6-chloro-2-[[1-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 171786664) has the molecular formula C55H63ClF2N10O4S and a molecular weight of 1033.69 g/mol. Its IUPAC name is 2-amino-4-[4-[butyl(ethoxymethyl)amino]-6-chloro-2-[[1-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[butyl(ethoxymethyl)amino]-6-chloro-2-[[1-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 171786664
• Molecular Formula: C55H63ClF2N10O4S
• Molecular Weight: 1033.69 g/mol
• Exact Mass: 1032.44
• IUPAC Name: 2-amino-4-[4-[butyl(ethoxymethyl)amino]-6-chloro-2-[[1-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCCCN(COCC)c1nc(OCC2(CN3CCC4(CC3)CC(N3CCC(c5ccc6c(C7CCC(=O)NC7=O)nn(C)c6c5)CC3)C4)CC2)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12
• InChI: InChI=1S/C55H63ClF2N10O4S/c1-4-6-19-68(31-71-5-2)51-38-25-40(56)45(36-9-11-41(57)49-44(36)39(28-59)50(60)73-49)46(58)48(38)62-53(63-51)72-30-55(15-16-55)29-66-22-17-54(18-23-66)26-34(27-54)67-20-13-32(14-21-67)33-7-8-35-42(24-33)65(3)64-47(35)37-10-12-43(69)61-52(37)70/h7-9,11,24-25,32,34,37H,4-6,10,12-23,26-27,29-31,60H2,1-3H3,(H,61,69,70)
• InChIKey: VWQYUVNPMRRFGW-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 167.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.69
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[butyl(ethoxymethyl)amino]-6-chloro-2-[[1-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[butyl(ethoxymethyl)amino]-6-chloro-2-[[1-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 171786664) is 2-amino-4-[4-[butyl(ethoxymethyl)amino]-6-chloro-2-[[1-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[butyl(ethoxymethyl)amino]-6-chloro-2-[[1-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[butyl(ethoxymethyl)amino]-6-chloro-2-[[1-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CCCCN(COCC)c1nc(OCC2(CN3CCC4(CC3)CC(N3CCC(c5ccc6c(C7CCC(=O)NC7=O)nn(C)c6c5)CC3)C4)CC2)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12.

What is the InChIKey of 2-amino-4-[4-[butyl(ethoxymethyl)amino]-6-chloro-2-[[1-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is VWQYUVNPMRRFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63ClF2N10O4S/c1-4-6-19-68(31-71-5-2)51-38-25-40(56)45(36-9-11-41(57)49-44(36)39(28-59)50(60)73-49)46(58)48(38)62-53(63-51)72-30-55(15-16-55)29-66-22-17-54(18-23-66)26-34(27-54)67-20-13-32(14-21-67)33-7-8-35-42(24-33)65(3)64-47(35)37-10-12-43(69)61-52(37)70/h7-9,11,24-25,32,34,37H,4-6,10,12-23,26-27,29-31,60H2,1-3H3,(H,61,69,70).

What are the key properties of 2-amino-4-[4-[butyl(ethoxymethyl)amino]-6-chloro-2-[[1-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[butyl(ethoxymethyl)amino]-6-chloro-2-[[1-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 1033.69 g/mol, XLogP of 10.19, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[butyl(ethoxymethyl)amino]-6-chloro-2-[[1-[[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 171786664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).