2-amino-4-[6-chloro-4-[4-[(E)-2-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxymethyl]-5-(methylamino)pent-2-enoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C56H53ClF2N10O7S — CID 178153287

About 2-amino-4-[6-chloro-4-[4-[(E)-2-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxymethyl]-5-(methylamino)pent-2-enoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[4-[(E)-2-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxymethyl]-5-(methylamino)pent-2-enoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 178153287) has the molecular formula C56H53ClF2N10O7S and a molecular weight of 1083.62 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[4-[(E)-2-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxymethyl]-5-(methylamino)pent-2-enoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[4-[(E)-2-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxymethyl]-5-(methylamino)pent-2-enoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 178153287
• Molecular Formula: C56H53ClF2N10O7S
• Molecular Weight: 1083.62 g/mol
• Exact Mass: 1082.35
• IUPAC Name: 2-amino-4-[6-chloro-4-[4-[(E)-2-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxymethyl]-5-(methylamino)pent-2-enoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCc1c2c(nc3ccc(OC/C(=C\CCNC)C(=O)N4CCN(c5nc(OCC67CCCN6CCC7)nc6c(F)c(-c7ccc(F)c8sc(N)c(C#N)c78)c(Cl)cc56)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3O
• InChI: InChI=1S/C56H53ClF2N10O7S/c1-3-31-33-21-30(8-11-41(33)63-46-37(31)25-69-42(46)23-34-38(53(69)72)27-75-54(73)48(34)70)74-26-29(7-4-14-62-2)52(71)67-19-17-66(18-20-67)51-35-22-39(57)44(32-9-10-40(58)49-43(32)36(24-60)50(61)77-49)45(59)47(35)64-55(65-51)76-28-56-12-5-15-68(56)16-6-13-56/h7-11,21-23,48,62,70H,3-6,12-20,25-28,61H2,1-2H3/b29-7+
• InChIKey: PPHICROOOJIZPK-HBRQFSJYSA-N
• XLogP: 7.56
• TPSA: 214.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.62
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[4-[(E)-2-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxymethyl]-5-(methylamino)pent-2-enoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[4-[(E)-2-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxymethyl]-5-(methylamino)pent-2-enoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 178153287) is 2-amino-4-[6-chloro-4-[4-[(E)-2-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxymethyl]-5-(methylamino)pent-2-enoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[4-[(E)-2-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxymethyl]-5-(methylamino)pent-2-enoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[4-[(E)-2-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxymethyl]-5-(methylamino)pent-2-enoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CCc1c2c(nc3ccc(OC/C(=C\CCNC)C(=O)N4CCN(c5nc(OCC67CCCN6CCC7)nc6c(F)c(-c7ccc(F)c8sc(N)c(C#N)c78)c(Cl)cc56)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3O.

What is the InChIKey of 2-amino-4-[6-chloro-4-[4-[(E)-2-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxymethyl]-5-(methylamino)pent-2-enoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is PPHICROOOJIZPK-HBRQFSJYSA-N. The full InChI is InChI=1S/C56H53ClF2N10O7S/c1-3-31-33-21-30(8-11-41(33)63-46-37(31)25-69-42(46)23-34-38(53(69)72)27-75-54(73)48(34)70)74-26-29(7-4-14-62-2)52(71)67-19-17-66(18-20-67)51-35-22-39(57)44(32-9-10-40(58)49-43(32)36(24-60)50(61)77-49)45(59)47(35)64-55(65-51)76-28-56-12-5-15-68(56)16-6-13-56/h7-11,21-23,48,62,70H,3-6,12-20,25-28,61H2,1-2H3/b29-7+.

What are the key properties of 2-amino-4-[6-chloro-4-[4-[(E)-2-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxymethyl]-5-(methylamino)pent-2-enoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[4-[(E)-2-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxymethyl]-5-(methylamino)pent-2-enoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 1083.62 g/mol, XLogP of 7.56, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[4-[(E)-2-[(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxymethyl]-5-(methylamino)pent-2-enoyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 178153287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).