2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-[hydroxy-(3-methyl-1,2,4-triazol-1-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C35H34ClF3N10O2S — CID 177000483

About 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-[hydroxy-(3-methyl-1,2,4-triazol-1-yl)methyl]-1,7-diazaspiro[3.4]octan-7-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-[(4S)-1-[hydroxy-(3-methyl-1,2,4-triazol-1-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177000483) has the molecular formula C35H34ClF3N10O2S and a molecular weight of 751.24 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-[(4S)-1-[hydroxy-(3-methyl-1,2,4-triazol-1-yl)methyl]-1,7-diazaspiro[3.4]octan-7-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-[(4S)-1-[hydroxy-(3-methyl-1,2,4-triazol-1-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 177000483
• Molecular Formula: C35H34ClF3N10O2S
• Molecular Weight: 751.24 g/mol
• Exact Mass: 750.22
• 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-[(4S)-1-[hydroxy-(3-methyl-1,2,4-triazol-1-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: Cc1ncn(C(O)N2CC[C@]23CCN(c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)cc24)C3)n1
• InChI: InChI=1S/C35H34ClF3N10O2S/c1-18-42-17-49(45-18)33(50)48-10-7-34(48)6-9-46(15-34)31-21-11-23(36)26(20-3-4-24(38)29-25(20)22(13-40)30(41)52-29)27(39)28(21)43-32(44-31)51-16-35-5-2-8-47(35)14-19(37)12-35/h3-4,11,17,19,33,50H,2,5-10,12,14-16,41H2,1H3/t19-,33?,34+,35+/m1/s1
• InChIKey: CFPDHHDJKYEELM-NKNGSVBSSA-N
• XLogP: 5.56
• TPSA: 145.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.24
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
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-[(4S)-1-[hydroxy-(3-methyl-1,2,4-triazol-1-yl)methyl]-1,7-diazaspiro[3.4]octan-7-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-[(4S)-1-[hydroxy-(3-methyl-1,2,4-triazol-1-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177000483) is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-[hydroxy-(3-methyl-1,2,4-triazol-1-yl)methyl]-1,7-diazaspiro[3.4]octan-7-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-[(4S)-1-[hydroxy-(3-methyl-1,2,4-triazol-1-yl)methyl]-1,7-diazaspiro[3.4]octan-7-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-[(4S)-1-[hydroxy-(3-methyl-1,2,4-triazol-1-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is Cc1ncn(C(O)N2CC[C@]23CCN(c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)cc24)C3)n1.

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-[(4S)-1-[hydroxy-(3-methyl-1,2,4-triazol-1-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is CFPDHHDJKYEELM-NKNGSVBSSA-N. The full InChI is InChI=1S/C35H34ClF3N10O2S/c1-18-42-17-49(45-18)33(50)48-10-7-34(48)6-9-46(15-34)31-21-11-23(36)26(20-3-4-24(38)29-25(20)22(13-40)30(41)52-29)27(39)28(21)43-32(44-31)51-16-35-5-2-8-47(35)14-19(37)12-35/h3-4,11,17,19,33,50H,2,5-10,12,14-16,41H2,1H3/t19-,33?,34+,35+/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-[(4S)-1-[hydroxy-(3-methyl-1,2,4-triazol-1-yl)methyl]-1,7-diazaspiro[3.4]octan-7-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-[(4S)-1-[hydroxy-(3-methyl-1,2,4-triazol-1-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 751.24 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 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-[(4S)-1-[hydroxy-(3-methyl-1,2,4-triazol-1-yl)methyl]-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177000483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).