2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C29H28ClF2N7OS — CID 166165387

About 2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 166165387) has the molecular formula C29H28ClF2N7OS and a molecular weight of 596.11 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 166165387
• Molecular Formula: C29H28ClF2N7OS
• Molecular Weight: 596.11 g/mol
• Exact Mass: 595.17
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C=CCN1CCC[C@H]1COc1nc(N2CCNCC2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
• InChI: InChI=1S/C29H28ClF2N7OS/c1-2-9-38-10-3-4-16(38)15-40-29-36-25-18(28(37-29)39-11-7-35-8-12-39)13-20(30)23(24(25)32)17-5-6-21(31)26-22(17)19(14-33)27(34)41-26/h2,5-6,13,16,35H,1,3-4,7-12,15,34H2/t16-/m0/s1
• InChIKey: BUEBVJRGWZOEDH-INIZCTEOSA-N
• XLogP: 5.34
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.11
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 166165387) is 2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C=CCN1CCC[C@H]1COc1nc(N2CCNCC2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.

What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is BUEBVJRGWZOEDH-INIZCTEOSA-N. The full InChI is InChI=1S/C29H28ClF2N7OS/c1-2-9-38-10-3-4-16(38)15-40-29-36-25-18(28(37-29)39-11-7-35-8-12-39)13-20(30)23(24(25)32)17-5-6-21(31)26-22(17)19(14-33)27(34)41-26/h2,5-6,13,16,35H,1,3-4,7-12,15,34H2/t16-/m0/s1.

What are the key properties of 2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 596.11 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166165387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).