2-amino-4-[4-[[(2R)-2-(3-aminopyrazin-2-yl)propyl]amino]-6-chloro-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C30H28ClF2N9O2S — CID 172594844

About 2-amino-4-[4-[[(2R)-2-(3-aminopyrazin-2-yl)propyl]amino]-6-chloro-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[(2R)-2-(3-aminopyrazin-2-yl)propyl]amino]-6-chloro-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 172594844) has the molecular formula C30H28ClF2N9O2S and a molecular weight of 652.13 g/mol. Its IUPAC name is 2-amino-4-[4-[[(2R)-2-(3-aminopyrazin-2-yl)propyl]amino]-6-chloro-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[[(2R)-2-(3-aminopyrazin-2-yl)propyl]amino]-6-chloro-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 172594844
• Molecular Formula: C30H28ClF2N9O2S
• Molecular Weight: 652.13 g/mol
• Exact Mass: 651.17
• IUPAC Name: 2-amino-4-[4-[[(2R)-2-(3-aminopyrazin-2-yl)propyl]amino]-6-chloro-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H](CNc1nc(O[C@@H]2COC[C@H]2N(C)C)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12)c1nccnc1N
• InChI: InChI=1S/C30H28ClF2N9O2S/c1-13(24-27(35)38-7-6-37-24)10-39-29-15-8-17(31)22(14-4-5-18(32)26-21(14)16(9-34)28(36)45-26)23(33)25(15)40-30(41-29)44-20-12-43-11-19(20)42(2)3/h4-8,13,19-20H,10-12,36H2,1-3H3,(H2,35,38)(H,39,40,41)/t13-,19-,20-/m1/s1
• InChIKey: USCHBYOZEOBBNN-SMHULIPUSA-N
• XLogP: 5.19
• TPSA: 161.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.13
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[(2R)-2-(3-aminopyrazin-2-yl)propyl]amino]-6-chloro-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[[(2R)-2-(3-aminopyrazin-2-yl)propyl]amino]-6-chloro-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 172594844) is 2-amino-4-[4-[[(2R)-2-(3-aminopyrazin-2-yl)propyl]amino]-6-chloro-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[[(2R)-2-(3-aminopyrazin-2-yl)propyl]amino]-6-chloro-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[[(2R)-2-(3-aminopyrazin-2-yl)propyl]amino]-6-chloro-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@H](CNc1nc(O[C@@H]2COC[C@H]2N(C)C)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12)c1nccnc1N.

What is the InChIKey of 2-amino-4-[4-[[(2R)-2-(3-aminopyrazin-2-yl)propyl]amino]-6-chloro-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is USCHBYOZEOBBNN-SMHULIPUSA-N. The full InChI is InChI=1S/C30H28ClF2N9O2S/c1-13(24-27(35)38-7-6-37-24)10-39-29-15-8-17(31)22(14-4-5-18(32)26-21(14)16(9-34)28(36)45-26)23(33)25(15)40-30(41-29)44-20-12-43-11-19(20)42(2)3/h4-8,13,19-20H,10-12,36H2,1-3H3,(H2,35,38)(H,39,40,41)/t13-,19-,20-/m1/s1.

What are the key properties of 2-amino-4-[4-[[(2R)-2-(3-aminopyrazin-2-yl)propyl]amino]-6-chloro-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[[(2R)-2-(3-aminopyrazin-2-yl)propyl]amino]-6-chloro-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 652.13 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[[(2R)-2-(3-aminopyrazin-2-yl)propyl]amino]-6-chloro-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 172594844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).