2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-9-azaspiro[3.6]decan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C33H32ClF3N6O2S — CID 169126203

About 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-9-azaspiro[3.6]decan-9-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-(1-oxa-9-azaspiro[3.6]decan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 169126203) has the molecular formula C33H32ClF3N6O2S and a molecular weight of 669.17 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-(1-oxa-9-azaspiro[3.6]decan-9-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-(1-oxa-9-azaspiro[3.6]decan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 169126203
• Molecular Formula: C33H32ClF3N6O2S
• Molecular Weight: 669.17 g/mol
• Exact Mass: 668.19
• 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-(1-oxa-9-azaspiro[3.6]decan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCCC6(CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H32ClF3N6O2S/c34-22-12-20-27(26(37)25(22)19-4-5-23(36)28-24(19)21(14-38)29(39)46-28)40-31(44-17-32-6-3-10-43(32)15-18(35)13-32)41-30(20)42-9-2-1-7-33(16-42)8-11-45-33/h4-5,12,18H,1-3,6-11,13,15-17,39H2/t18-,32+,33?/m1/s1
• InChIKey: JMSLMDQVECTNKP-ZFIFRMQZSA-N
• XLogP: 7.00
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.17
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(1-oxa-9-azaspiro[3.6]decan-9-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-(1-oxa-9-azaspiro[3.6]decan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 169126203) is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-9-azaspiro[3.6]decan-9-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-(1-oxa-9-azaspiro[3.6]decan-9-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-(1-oxa-9-azaspiro[3.6]decan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCCC6(CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

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-(1-oxa-9-azaspiro[3.6]decan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is JMSLMDQVECTNKP-ZFIFRMQZSA-N. The full InChI is InChI=1S/C33H32ClF3N6O2S/c34-22-12-20-27(26(37)25(22)19-4-5-23(36)28-24(19)21(14-38)29(39)46-28)40-31(44-17-32-6-3-10-43(32)15-18(35)13-32)41-30(20)42-9-2-1-7-33(16-42)8-11-45-33/h4-5,12,18H,1-3,6-11,13,15-17,39H2/t18-,32+,33?/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-(1-oxa-9-azaspiro[3.6]decan-9-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-(1-oxa-9-azaspiro[3.6]decan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 669.17 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1-oxa-9-azaspiro[3.6]decan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 169126203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).