2-amino-4-[4-[[(2S)-2-(3-aminopyrazin-2-yl)propyl]amino]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-prop-1-ynylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C33H32F2N10S — CID 172594795

About 2-amino-4-[4-[[(2S)-2-(3-aminopyrazin-2-yl)propyl]amino]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-prop-1-ynylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[(2S)-2-(3-aminopyrazin-2-yl)propyl]amino]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-prop-1-ynylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 172594795) has the molecular formula C33H32F2N10S and a molecular weight of 638.75 g/mol. Its IUPAC name is 2-amino-4-[4-[[(2S)-2-(3-aminopyrazin-2-yl)propyl]amino]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-prop-1-ynylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[[(2S)-2-(3-aminopyrazin-2-yl)propyl]amino]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-prop-1-ynylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 172594795
• Molecular Formula: C33H32F2N10S
• Molecular Weight: 638.75 g/mol
• Exact Mass: 638.25
• IUPAC Name: 2-amino-4-[4-[[(2S)-2-(3-aminopyrazin-2-yl)propyl]amino]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-prop-1-ynylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC#Cc1c(-c2ccc(F)c3sc(N)c(C#N)c23)c(F)cc2c(NC[C@H](C)c3nccnc3N)nc(N3CC(C)(N(C)C)C3)nc12
• InChI: InChI=1S/C33H32F2N10S/c1-6-7-19-24(18-8-9-22(34)28-25(18)21(13-36)30(38)46-28)23(35)12-20-27(19)42-32(45-15-33(3,16-45)44(4)5)43-31(20)41-14-17(2)26-29(37)40-11-10-39-26/h8-12,17H,14-16,38H2,1-5H3,(H2,37,40)(H,41,42,43)/t17-/m0/s1
• InChIKey: UWQQTOHZYJJIFQ-KRWDZBQOSA-N
• XLogP: 5.34
• TPSA: 145.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.75
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[(2S)-2-(3-aminopyrazin-2-yl)propyl]amino]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-prop-1-ynylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[[(2S)-2-(3-aminopyrazin-2-yl)propyl]amino]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-prop-1-ynylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 172594795) is 2-amino-4-[4-[[(2S)-2-(3-aminopyrazin-2-yl)propyl]amino]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-prop-1-ynylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[[(2S)-2-(3-aminopyrazin-2-yl)propyl]amino]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-prop-1-ynylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[[(2S)-2-(3-aminopyrazin-2-yl)propyl]amino]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-prop-1-ynylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC#Cc1c(-c2ccc(F)c3sc(N)c(C#N)c23)c(F)cc2c(NC[C@H](C)c3nccnc3N)nc(N3CC(C)(N(C)C)C3)nc12.

What is the InChIKey of 2-amino-4-[4-[[(2S)-2-(3-aminopyrazin-2-yl)propyl]amino]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-prop-1-ynylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is UWQQTOHZYJJIFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C33H32F2N10S/c1-6-7-19-24(18-8-9-22(34)28-25(18)21(13-36)30(38)46-28)23(35)12-20-27(19)42-32(45-15-33(3,16-45)44(4)5)43-31(20)41-14-17(2)26-29(37)40-11-10-39-26/h8-12,17H,14-16,38H2,1-5H3,(H2,37,40)(H,41,42,43)/t17-/m0/s1.

What are the key properties of 2-amino-4-[4-[[(2S)-2-(3-aminopyrazin-2-yl)propyl]amino]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-prop-1-ynylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[[(2S)-2-(3-aminopyrazin-2-yl)propyl]amino]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-prop-1-ynylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 638.75 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[[(2S)-2-(3-aminopyrazin-2-yl)propyl]amino]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-prop-1-ynylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 172594795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).