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

C33H34ClF2N9S — CID 172594796

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

2-amino-4-[4-[[(2R)-2-(2-amino-3-pyridinyl)propyl]amino]-6-chloro-2-[(3S)-3-(dimethylamino)-2,2,3-trimethylazetidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 172594796) has the molecular formula C33H34ClF2N9S and a molecular weight of 662.21 g/mol. Its IUPAC name is 2-amino-4-[4-[[(2R)-2-(2-amino-3-pyridinyl)propyl]amino]-6-chloro-2-[(3S)-3-(dimethylamino)-2,2,3-trimethylazetidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[[(2R)-2-(2-amino-3-pyridinyl)propyl]amino]-6-chloro-2-[(3S)-3-(dimethylamino)-2,2,3-trimethylazetidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 172594796
• Molecular Formula: C33H34ClF2N9S
• Molecular Weight: 662.21 g/mol
• Exact Mass: 661.23
• IUPAC Name: 2-amino-4-[4-[[(2R)-2-(2-amino-3-pyridinyl)propyl]amino]-6-chloro-2-[(3S)-3-(dimethylamino)-2,2,3-trimethylazetidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@@H](CNc1nc(N2C[C@](C)(N(C)C)C2(C)C)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12)c1cccnc1N
• InChI: InChI=1S/C33H34ClF2N9S/c1-16(17-8-7-11-40-28(17)38)14-41-30-19-12-21(34)24(18-9-10-22(35)27-23(18)20(13-37)29(39)46-27)25(36)26(19)42-31(43-30)45-15-33(4,44(5)6)32(45,2)3/h7-12,16H,14-15,39H2,1-6H3,(H2,38,40)(H,41,42,43)/t16-,33-/m0/s1
• InChIKey: YZZOILIXDKISBK-MIKNWGHHSA-N
• XLogP: 7.01
• TPSA: 133.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.21
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[4-[[(2R)-2-(2-amino-3-pyridinyl)propyl]amino]-6-chloro-2-[(3S)-3-(dimethylamino)-2,2,3-trimethylazetidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 172594796) is 2-amino-4-[4-[[(2R)-2-(2-amino-3-pyridinyl)propyl]amino]-6-chloro-2-[(3S)-3-(dimethylamino)-2,2,3-trimethylazetidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[4-[[(2R)-2-(2-amino-3-pyridinyl)propyl]amino]-6-chloro-2-[(3S)-3-(dimethylamino)-2,2,3-trimethylazetidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@@H](CNc1nc(N2C[C@](C)(N(C)C)C2(C)C)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12)c1cccnc1N.

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

The InChIKey is YZZOILIXDKISBK-MIKNWGHHSA-N. The full InChI is InChI=1S/C33H34ClF2N9S/c1-16(17-8-7-11-40-28(17)38)14-41-30-19-12-21(34)24(18-9-10-22(35)27-23(18)20(13-37)29(39)46-27)25(36)26(19)42-31(43-30)45-15-33(4,44(5)6)32(45,2)3/h7-12,16H,14-15,39H2,1-6H3,(H2,38,40)(H,41,42,43)/t16-,33-/m0/s1.

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

2-amino-4-[4-[[(2R)-2-(2-amino-3-pyridinyl)propyl]amino]-6-chloro-2-[(3S)-3-(dimethylamino)-2,2,3-trimethylazetidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 662.21 g/mol, XLogP of 7.01, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[[(2R)-2-(2-amino-3-pyridinyl)propyl]amino]-6-chloro-2-[(3S)-3-(dimethylamino)-2,2,3-trimethylazetidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 172594796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).