2-amino-4-[6-chloro-4-[3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C56H51ClF2N10O7S — CID 178152802

About 2-amino-4-[6-chloro-4-[3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 178152802) has the molecular formula C56H51ClF2N10O7S and a molecular weight of 1081.60 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 178152802
• Molecular Formula: C56H51ClF2N10O7S
• Molecular Weight: 1081.60 g/mol
• Exact Mass: 1080.33
• IUPAC Name: 2-amino-4-[6-chloro-4-[3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=C(C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)CC1CC#N)C(C)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC
• InChI: InChI=1S/C56H51ClF2N10O7S/c1-6-32-34-19-31(10-13-42(34)63-47-37(32)24-69-43(47)21-39-38(53(69)71)26-74-54(72)56(39,73)7-2)76-28(4)27(3)52(70)68-18-17-67(23-29(68)14-15-60)51-35-20-40(57)45(33-11-12-41(58)49-44(33)36(22-61)50(62)77-49)46(59)48(35)64-55(65-51)75-25-30-9-8-16-66(30)5/h10-13,19-21,28-30,73H,3,6-9,14,16-18,23-26,62H2,1-2,4-5H3
• InChIKey: FCUNUNOBORJMJV-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 226.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.60
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-[3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 178152802) is 2-amino-4-[6-chloro-4-[3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C=C(C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)CC1CC#N)C(C)Oc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(O)CC.

What is the InChIKey of 2-amino-4-[6-chloro-4-[3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is FCUNUNOBORJMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H51ClF2N10O7S/c1-6-32-34-19-31(10-13-42(34)63-47-37(32)24-69-43(47)21-39-38(53(69)71)26-74-54(72)56(39,73)7-2)76-28(4)27(3)52(70)68-18-17-67(23-29(68)14-15-60)51-35-20-40(57)45(33-11-12-41(58)49-44(33)36(22-61)50(62)77-49)46(59)48(35)64-55(65-51)75-25-30-9-8-16-66(30)5/h10-13,19-21,28-30,73H,3,6-9,14,16-18,23-26,62H2,1-2,4-5H3.

What are the key properties of 2-amino-4-[6-chloro-4-[3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 1081.60 g/mol, XLogP of 8.28, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[3-(cyanomethyl)-4-[3-[(10,19-diethyl-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)oxy]-2-methylidenebutanoyl]piperazin-1-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 178152802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).