2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methyl-3-methylidenepyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C32H29ClF2N8O2S — CID 176663604

About 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methyl-3-methylidenepyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methyl-3-methylidenepyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 176663604) has the molecular formula C32H29ClF2N8O2S and a molecular weight of 663.15 g/mol. Its IUPAC name is 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methyl-3-methylidenepyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methyl-3-methylidenepyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 176663604
• Molecular Formula: C32H29ClF2N8O2S
• Molecular Weight: 663.15 g/mol
• Exact Mass: 662.18
• IUPAC Name: 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methyl-3-methylidenepyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=C1CCN(C)[C@@H]1[C@H](C)Oc1nc(N[C@H](C)c2cccnc2N)c2c(O)c(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
• InChI: InChI=1S/C32H29ClF2N8O2S/c1-13-9-11-43(4)26(13)15(3)45-32-41-25-22(31(42-32)40-14(2)16-6-5-10-39-29(16)37)27(44)23(33)21(24(25)35)17-7-8-19(34)28-20(17)18(12-36)30(38)46-28/h5-8,10,14-15,26,44H,1,9,11,38H2,2-4H3,(H2,37,39)(H,40,41,42)/t14-,15+,26+/m1/s1
• InChIKey: FLXUVXGMNPMQNP-RIDFSIMASA-N
• XLogP: 6.78
• TPSA: 159.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.15
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methyl-3-methylidenepyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methyl-3-methylidenepyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 176663604) is 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methyl-3-methylidenepyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methyl-3-methylidenepyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methyl-3-methylidenepyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C=C1CCN(C)[C@@H]1[C@H](C)Oc1nc(N[C@H](C)c2cccnc2N)c2c(O)c(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.

What is the InChIKey of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methyl-3-methylidenepyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is FLXUVXGMNPMQNP-RIDFSIMASA-N. The full InChI is InChI=1S/C32H29ClF2N8O2S/c1-13-9-11-43(4)26(13)15(3)45-32-41-25-22(31(42-32)40-14(2)16-6-5-10-39-29(16)37)27(44)23(33)21(24(25)35)17-7-8-19(34)28-20(17)18(12-36)30(38)46-28/h5-8,10,14-15,26,44H,1,9,11,38H2,2-4H3,(H2,37,39)(H,40,41,42)/t14-,15+,26+/m1/s1.

What are the key properties of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methyl-3-methylidenepyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methyl-3-methylidenepyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 663.15 g/mol, XLogP of 6.78, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methyl-3-methylidenepyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176663604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).