2-amino-4-[6-chloro-4-[4-[2-[[5-[[(19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)amino]methyl]tetrazol-2-yl]methyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C56H49ClF4N14O6S — CID 178152926

About 2-amino-4-[6-chloro-4-[4-[2-[[5-[[(19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)amino]methyl]tetrazol-2-yl]methyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[4-[2-[[5-[[(19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)amino]methyl]tetrazol-2-yl]methyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 178152926) has the molecular formula C56H49ClF4N14O6S and a molecular weight of 1157.61 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[4-[2-[[5-[[(19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)amino]methyl]tetrazol-2-yl]methyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[4-[2-[[5-[[(19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)amino]methyl]tetrazol-2-yl]methyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 178152926
• Molecular Formula: C56H49ClF4N14O6S
• Molecular Weight: 1157.61 g/mol
• Exact Mass: 1156.33
• IUPAC Name: 2-amino-4-[6-chloro-4-[4-[2-[[5-[[(19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)amino]methyl]tetrazol-2-yl]methyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=C(Cn1nnc(CNc2cc3cc4c(nc3cc2F)-c2cc3c(c(=O)n2C4)COC(=O)C3(O)CC)n1)C(=O)N1CCN(c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)C(C)C1
• InChI: InChI=1S/C56H49ClF4N14O6S/c1-4-56(79)35-15-41-46-29(22-74(41)52(77)34(35)24-80-53(56)78)12-28-13-40(38(60)16-39(28)65-46)64-19-42-68-70-75(69-42)20-26(2)51(76)71-10-11-73(27(3)21-71)50-32-14-36(57)44(31-6-7-37(59)48-43(31)33(18-62)49(63)82-48)45(61)47(32)66-54(67-50)81-25-55-8-5-9-72(55)23-30(58)17-55/h6-7,12-16,27,30,64,79H,2,4-5,8-11,17,19-25,63H2,1,3H3
• InChIKey: REJMURHRFATPQH-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 248.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.61
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[4-[2-[[5-[[(19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)amino]methyl]tetrazol-2-yl]methyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[4-[2-[[5-[[(19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)amino]methyl]tetrazol-2-yl]methyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 178152926) is 2-amino-4-[6-chloro-4-[4-[2-[[5-[[(19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)amino]methyl]tetrazol-2-yl]methyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[4-[2-[[5-[[(19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)amino]methyl]tetrazol-2-yl]methyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[4-[2-[[5-[[(19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)amino]methyl]tetrazol-2-yl]methyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C=C(Cn1nnc(CNc2cc3cc4c(nc3cc2F)-c2cc3c(c(=O)n2C4)COC(=O)C3(O)CC)n1)C(=O)N1CCN(c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)C(C)C1.

What is the InChIKey of 2-amino-4-[6-chloro-4-[4-[2-[[5-[[(19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)amino]methyl]tetrazol-2-yl]methyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is REJMURHRFATPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49ClF4N14O6S/c1-4-56(79)35-15-41-46-29(22-74(41)52(77)34(35)24-80-53(56)78)12-28-13-40(38(60)16-39(28)65-46)64-19-42-68-70-75(69-42)20-26(2)51(76)71-10-11-73(27(3)21-71)50-32-14-36(57)44(31-6-7-37(59)48-43(31)33(18-62)49(63)82-48)45(61)47(32)66-54(67-50)81-25-55-8-5-9-72(55)23-30(58)17-55/h6-7,12-16,27,30,64,79H,2,4-5,8-11,17,19-25,63H2,1,3H3.

What are the key properties of 2-amino-4-[6-chloro-4-[4-[2-[[5-[[(19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)amino]methyl]tetrazol-2-yl]methyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[4-[2-[[5-[[(19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)amino]methyl]tetrazol-2-yl]methyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 1157.61 g/mol, XLogP of 7.28, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[4-[2-[[5-[[(19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)amino]methyl]tetrazol-2-yl]methyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 178152926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).