2-amino-4-[6-chloro-4-[(2S)-4-[(3R)-3-[[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-oxo-14-sulfanylidene-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]-hydroxymethoxy]-2-methylidenebutanoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C56H51ClF4N10O7S2 — CID 178153541

About 2-amino-4-[6-chloro-4-[(2S)-4-[(3R)-3-[[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-oxo-14-sulfanylidene-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]-hydroxymethoxy]-2-methylidenebutanoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-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-[(2S)-4-[(3R)-3-[[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-oxo-14-sulfanylidene-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]-hydroxymethoxy]-2-methylidenebutanoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 178153541) has the molecular formula C56H51ClF4N10O7S2 and a molecular weight of 1151.67 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[(2S)-4-[(3R)-3-[[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-oxo-14-sulfanylidene-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]-hydroxymethoxy]-2-methylidenebutanoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-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-[(2S)-4-[(3R)-3-[[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-oxo-14-sulfanylidene-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]-hydroxymethoxy]-2-methylidenebutanoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 178153541
• Molecular Formula: C56H51ClF4N10O7S2
• Molecular Weight: 1151.67 g/mol
• Exact Mass: 1150.30
• IUPAC Name: 2-amino-4-[6-chloro-4-[(2S)-4-[(3R)-3-[[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-oxo-14-sulfanylidene-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]-hydroxymethoxy]-2-methylidenebutanoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=C(C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)[C@@H](C)C1)[C@@H](C)OC(O)Nc1cc2cc3c(nc2cc1F)-c1cc2c(c(=S)n1C3)COC(=O)[C@]2(O)CC
• InChI: InChI=1S/C56H51ClF4N10O7S2/c1-5-56(75)35-16-41-45-29(21-71(41)51(79)34(35)23-76-52(56)73)13-28-14-40(38(60)17-39(28)64-45)65-54(74)78-27(4)26(3)50(72)68-11-12-70(25(2)20-68)49-32-15-36(57)43(31-7-8-37(59)47-42(31)33(19-62)48(63)80-47)44(61)46(32)66-53(67-49)77-24-55-9-6-10-69(55)22-30(58)18-55/h7-8,13-17,25,27,30,54,65,74-75H,3,5-6,9-12,18,20-24,63H2,1-2,4H3/t25-,27+,30+,54?,55-,56-/m0/s1
• InChIKey: VRTAYAIONKUSLT-YLSKVBDTSA-N
• XLogP: 9.14
• TPSA: 217.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.67
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[(2S)-4-[(3R)-3-[[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-oxo-14-sulfanylidene-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]-hydroxymethoxy]-2-methylidenebutanoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-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-[(2S)-4-[(3R)-3-[[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-oxo-14-sulfanylidene-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]-hydroxymethoxy]-2-methylidenebutanoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 178153541) is 2-amino-4-[6-chloro-4-[(2S)-4-[(3R)-3-[[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-oxo-14-sulfanylidene-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]-hydroxymethoxy]-2-methylidenebutanoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-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-[(2S)-4-[(3R)-3-[[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-oxo-14-sulfanylidene-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]-hydroxymethoxy]-2-methylidenebutanoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-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-[(2S)-4-[(3R)-3-[[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-oxo-14-sulfanylidene-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]-hydroxymethoxy]-2-methylidenebutanoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C=C(C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)[C@@H](C)C1)[C@@H](C)OC(O)Nc1cc2cc3c(nc2cc1F)-c1cc2c(c(=S)n1C3)COC(=O)[C@]2(O)CC.

What is the InChIKey of 2-amino-4-[6-chloro-4-[(2S)-4-[(3R)-3-[[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-oxo-14-sulfanylidene-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]-hydroxymethoxy]-2-methylidenebutanoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is VRTAYAIONKUSLT-YLSKVBDTSA-N. The full InChI is InChI=1S/C56H51ClF4N10O7S2/c1-5-56(75)35-16-41-45-29(21-71(41)51(79)34(35)23-76-52(56)73)13-28-14-40(38(60)17-39(28)64-45)65-54(74)78-27(4)26(3)50(72)68-11-12-70(25(2)20-68)49-32-15-36(57)43(31-7-8-37(59)47-42(31)33(19-62)48(63)80-47)44(61)46(32)66-53(67-49)77-24-55-9-6-10-69(55)22-30(58)18-55/h7-8,13-17,25,27,30,54,65,74-75H,3,5-6,9-12,18,20-24,63H2,1-2,4H3/t25-,27+,30+,54?,55-,56-/m0/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[(2S)-4-[(3R)-3-[[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-oxo-14-sulfanylidene-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]-hydroxymethoxy]-2-methylidenebutanoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-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-[(2S)-4-[(3R)-3-[[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-oxo-14-sulfanylidene-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]-hydroxymethoxy]-2-methylidenebutanoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-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 1151.67 g/mol, XLogP of 9.14, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[(2S)-4-[(3R)-3-[[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-oxo-14-sulfanylidene-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]-hydroxymethoxy]-2-methylidenebutanoyl]-2-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-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 178153541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).