2-amino-4-[6-chloro-4-[ethyl-[[3-methyl-1-(1,2,4-triazole-1-carbonyl)azetidin-2-yl]methyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C35H35ClF2N10O2S — CID 177000602

About 2-amino-4-[6-chloro-4-[ethyl-[[3-methyl-1-(1,2,4-triazole-1-carbonyl)azetidin-2-yl]methyl]amino]-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-[ethyl-[[3-methyl-1-(1,2,4-triazole-1-carbonyl)azetidin-2-yl]methyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177000602) has the molecular formula C35H35ClF2N10O2S and a molecular weight of 733.25 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[ethyl-[[3-methyl-1-(1,2,4-triazole-1-carbonyl)azetidin-2-yl]methyl]amino]-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-[ethyl-[[3-methyl-1-(1,2,4-triazole-1-carbonyl)azetidin-2-yl]methyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 177000602
• Molecular Formula: C35H35ClF2N10O2S
• Molecular Weight: 733.25 g/mol
• Exact Mass: 732.23
• IUPAC Name: 2-amino-4-[6-chloro-4-[ethyl-[[3-methyl-1-(1,2,4-triazole-1-carbonyl)azetidin-2-yl]methyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CCN(CC1C(C)CN1C(=O)n1cncn1)c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12
• InChI: InChI=1S/C35H35ClF2N10O2S/c1-3-45(15-25-19(2)14-47(25)34(49)48-18-41-17-42-48)32-21-12-23(36)27(20-6-7-24(37)30-26(20)22(13-39)31(40)51-30)28(38)29(21)43-33(44-32)50-16-35-8-4-10-46(35)11-5-9-35/h6-7,12,17-19,25H,3-5,8-11,14-16,40H2,1-2H3
• InChIKey: OJUIURLPUBEKEH-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.25
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[ethyl-[[3-methyl-1-(1,2,4-triazole-1-carbonyl)azetidin-2-yl]methyl]amino]-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-[ethyl-[[3-methyl-1-(1,2,4-triazole-1-carbonyl)azetidin-2-yl]methyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177000602) is 2-amino-4-[6-chloro-4-[ethyl-[[3-methyl-1-(1,2,4-triazole-1-carbonyl)azetidin-2-yl]methyl]amino]-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-[ethyl-[[3-methyl-1-(1,2,4-triazole-1-carbonyl)azetidin-2-yl]methyl]amino]-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-[ethyl-[[3-methyl-1-(1,2,4-triazole-1-carbonyl)azetidin-2-yl]methyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CCN(CC1C(C)CN1C(=O)n1cncn1)c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12.

What is the InChIKey of 2-amino-4-[6-chloro-4-[ethyl-[[3-methyl-1-(1,2,4-triazole-1-carbonyl)azetidin-2-yl]methyl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is OJUIURLPUBEKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClF2N10O2S/c1-3-45(15-25-19(2)14-47(25)34(49)48-18-41-17-42-48)32-21-12-23(36)27(20-6-7-24(37)30-26(20)22(13-39)31(40)51-30)28(38)29(21)43-33(44-32)50-16-35-8-4-10-46(35)11-5-9-35/h6-7,12,17-19,25H,3-5,8-11,14-16,40H2,1-2H3.

What are the key properties of 2-amino-4-[6-chloro-4-[ethyl-[[3-methyl-1-(1,2,4-triazole-1-carbonyl)azetidin-2-yl]methyl]amino]-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-[ethyl-[[3-methyl-1-(1,2,4-triazole-1-carbonyl)azetidin-2-yl]methyl]amino]-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 733.25 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[ethyl-[[3-methyl-1-(1,2,4-triazole-1-carbonyl)azetidin-2-yl]methyl]amino]-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 177000602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).