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

C38H39ClF3N7O3S — CID 171415608

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-[(3R)-oxolane-3-carbonyl]-2,9-diazaspiro[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-[2-[(3R)-oxolane-3-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 171415608) has the molecular formula C38H39ClF3N7O3S and a molecular weight of 766.29 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-[(3R)-oxolane-3-carbonyl]-2,9-diazaspiro[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-[2-[(3R)-oxolane-3-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 171415608
• Molecular Formula: C38H39ClF3N7O3S
• Molecular Weight: 766.29 g/mol
• Exact Mass: 765.25
• 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-[(3R)-oxolane-3-carbonyl]-2,9-diazaspiro[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(CN(C(=O)[C@@H]7CCOC7)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C38H39ClF3N7O3S/c39-26-12-24-31(30(42)29(26)23-4-5-27(41)32-28(23)25(14-43)33(44)53-32)45-36(52-20-38-8-3-10-49(38)15-22(40)13-38)46-34(24)47-9-2-1-7-37(17-47)18-48(19-37)35(50)21-6-11-51-16-21/h4-5,12,21-22H,1-3,6-11,13,15-20,44H2/t21-,22-,38+/m1/s1
• InChIKey: JZTHLCOQXSPCTL-QOIHMHCMSA-N
• XLogP: 6.71
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.29
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(3R)-oxolane-3-carbonyl]-2,9-diazaspiro[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-[2-[(3R)-oxolane-3-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 171415608) 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-[(3R)-oxolane-3-carbonyl]-2,9-diazaspiro[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-[2-[(3R)-oxolane-3-carbonyl]-2,9-diazaspiro[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-[2-[(3R)-oxolane-3-carbonyl]-2,9-diazaspiro[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(CN(C(=O)[C@@H]7CCOC7)C6)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-[2-[(3R)-oxolane-3-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is JZTHLCOQXSPCTL-QOIHMHCMSA-N. The full InChI is InChI=1S/C38H39ClF3N7O3S/c39-26-12-24-31(30(42)29(26)23-4-5-27(41)32-28(23)25(14-43)33(44)53-32)45-36(52-20-38-8-3-10-49(38)15-22(40)13-38)46-34(24)47-9-2-1-7-37(17-47)18-48(19-37)35(50)21-6-11-51-16-21/h4-5,12,21-22H,1-3,6-11,13,15-20,44H2/t21-,22-,38+/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-[(3R)-oxolane-3-carbonyl]-2,9-diazaspiro[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-[2-[(3R)-oxolane-3-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 766.29 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-[(3R)-oxolane-3-carbonyl]-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 171415608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).