2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(5-methyl-3-propan-2-yl-1,2,4-triazole-1-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C38H38ClF3N10O3S — CID 171773094

About 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(5-methyl-3-propan-2-yl-1,2,4-triazole-1-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(5-methyl-3-propan-2-yl-1,2,4-triazole-1-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 171773094) has the molecular formula C38H38ClF3N10O3S and a molecular weight of 807.30 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(5-methyl-3-propan-2-yl-1,2,4-triazole-1-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(5-methyl-3-propan-2-yl-1,2,4-triazole-1-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 171773094
• Molecular Formula: C38H38ClF3N10O3S
• Molecular Weight: 807.30 g/mol
• Exact Mass: 806.25
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(5-methyl-3-propan-2-yl-1,2,4-triazole-1-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: Cc1nc(C(C)C)nn1C(=O)N1CC2(C1)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc13)CCO2
• InChI: InChI=1S/C38H38ClF3N10O3S/c1-19(2)33-45-20(3)52(48-33)36(53)50-16-38(17-50)15-49(9-10-55-38)34-23-11-25(39)28(22-5-6-26(41)31-27(22)24(13-43)32(44)56-31)29(42)30(23)46-35(47-34)54-18-37-7-4-8-51(37)14-21(40)12-37/h5-6,11,19,21H,4,7-10,12,14-18,44H2,1-3H3/t21-,37+/m1/s1
• InChIKey: UOKHMWWHLLTDFW-QGHNGAMPSA-N
• XLogP: 6.43
• TPSA: 151.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.30
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(5-methyl-3-propan-2-yl-1,2,4-triazole-1-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(5-methyl-3-propan-2-yl-1,2,4-triazole-1-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 171773094) is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(5-methyl-3-propan-2-yl-1,2,4-triazole-1-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(5-methyl-3-propan-2-yl-1,2,4-triazole-1-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(5-methyl-3-propan-2-yl-1,2,4-triazole-1-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is Cc1nc(C(C)C)nn1C(=O)N1CC2(C1)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc13)CCO2.

What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(5-methyl-3-propan-2-yl-1,2,4-triazole-1-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is UOKHMWWHLLTDFW-QGHNGAMPSA-N. The full InChI is InChI=1S/C38H38ClF3N10O3S/c1-19(2)33-45-20(3)52(48-33)36(53)50-16-38(17-50)15-49(9-10-55-38)34-23-11-25(39)28(22-5-6-26(41)31-27(22)24(13-43)32(44)56-31)29(42)30(23)46-35(47-34)54-18-37-7-4-8-51(37)14-21(40)12-37/h5-6,11,19,21H,4,7-10,12,14-18,44H2,1-3H3/t21-,37+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(5-methyl-3-propan-2-yl-1,2,4-triazole-1-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(5-methyl-3-propan-2-yl-1,2,4-triazole-1-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 807.30 g/mol, XLogP of 6.43, 6 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-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-(5-methyl-3-propan-2-yl-1,2,4-triazole-1-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 171773094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).