2-amino-4-[6-chloro-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-[(5R)-6-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-8-methyl-9-oxa-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C40H39ClF2N10O3S — CID 171423020

About 2-amino-4-[6-chloro-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-[(5R)-6-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-8-methyl-9-oxa-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-[(5R)-6-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-8-methyl-9-oxa-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 171423020) has the molecular formula C40H39ClF2N10O3S and a molecular weight of 813.33 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-[(5R)-6-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-8-methyl-9-oxa-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-[(5R)-6-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-8-methyl-9-oxa-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 171423020
• Molecular Formula: C40H39ClF2N10O3S
• Molecular Weight: 813.33 g/mol
• Exact Mass: 812.26
• IUPAC Name: 2-amino-4-[6-chloro-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-[(5R)-6-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-8-methyl-9-oxa-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=C1CN2CC(=C)CC2(COc2nc(N3CC[C@]4(COC(C)CN4C(=O)n4nc(C)nc4C)C3)c3cc(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1
• InChI: InChI=1S/C40H39ClF2N10O3S/c1-20-11-40(12-21(2)15-51(40)14-20)19-56-37-47-33-26(10-28(41)31(32(33)43)25-6-7-29(42)34-30(25)27(13-44)35(45)57-34)36(48-37)50-9-8-39(17-50)18-55-22(3)16-52(39)38(54)53-24(5)46-23(4)49-53/h6-7,10,22H,1-2,8-9,11-12,14-19,45H2,3-5H3/t22?,39-/m1/s1
• InChIKey: YQHDQTNPFWCYKL-PUDYNSIISA-N
• XLogP: 6.78
• TPSA: 151.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.33
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-[(5R)-6-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-8-methyl-9-oxa-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-[(5R)-6-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-8-methyl-9-oxa-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 171423020) is 2-amino-4-[6-chloro-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-[(5R)-6-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-8-methyl-9-oxa-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-[(5R)-6-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-8-methyl-9-oxa-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-[(5R)-6-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-8-methyl-9-oxa-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C=C1CN2CC(=C)CC2(COc2nc(N3CC[C@]4(COC(C)CN4C(=O)n4nc(C)nc4C)C3)c3cc(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1.

What is the InChIKey of 2-amino-4-[6-chloro-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-[(5R)-6-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-8-methyl-9-oxa-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is YQHDQTNPFWCYKL-PUDYNSIISA-N. The full InChI is InChI=1S/C40H39ClF2N10O3S/c1-20-11-40(12-21(2)15-51(40)14-20)19-56-37-47-33-26(10-28(41)31(32(33)43)25-6-7-29(42)34-30(25)27(13-44)35(45)57-34)36(48-37)50-9-8-39(17-50)18-55-22(3)16-52(39)38(54)53-24(5)46-23(4)49-53/h6-7,10,22H,1-2,8-9,11-12,14-19,45H2,3-5H3/t22?,39-/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-[(5R)-6-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-8-methyl-9-oxa-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-[(5R)-6-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-8-methyl-9-oxa-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 813.33 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-4-[(5R)-6-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-8-methyl-9-oxa-2,6-diazaspiro[4.5]decan-2-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 171423020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).