2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C29H21FN8O — CID 71276015

About 2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71276015) has the molecular formula C29H21FN8O and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 71276015
• Molecular Formula: C29H21FN8O
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.18
• IUPAC Name: 2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
• SMILES: C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cnc4[nH]ccc4c3)c2c(=O)n1-c1cccc(F)c1
• InChI: InChI=1S/C29H21FN8O/c1-16(36-27-20(13-31)15-35-29(32)37-27)24-11-17-4-2-7-23(19-10-18-8-9-33-26(18)34-14-19)25(17)28(39)38(24)22-6-3-5-21(30)12-22/h2-12,14-16H,1H3,(H,33,34)(H3,32,35,36,37)/t16-/m0/s1
• InChIKey: AGLPWTMMCZTEEL-INIZCTEOSA-N
• XLogP: 5.09
• TPSA: 138.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 71276015) is 2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cnc4[nH]ccc4c3)c2c(=O)n1-c1cccc(F)c1.

What is the InChIKey of 2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is AGLPWTMMCZTEEL-INIZCTEOSA-N. The full InChI is InChI=1S/C29H21FN8O/c1-16(36-27-20(13-31)15-35-29(32)37-27)24-11-17-4-2-7-23(19-10-18-8-9-33-26(18)34-14-19)25(17)28(39)38(24)22-6-3-5-21(30)12-22/h2-12,14-16H,1H3,(H,33,34)(H3,32,35,36,37)/t16-/m0/s1.

What are the key properties of 2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 516.54 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[(1S)-1-[2-(3-fluorophenyl)-1-oxo-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71276015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).