3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile

C23H22N8S — CID 161497136

About 3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile

3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile (PubChem CID 161497136) has the molecular formula C23H22N8S and a molecular weight of 442.55 g/mol. Its IUPAC name is 3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile.

Molecular Properties

• Compound Name: 3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile
• PubChem CID: 161497136
• Molecular Formula: C23H22N8S
• Molecular Weight: 442.55 g/mol
• Exact Mass: 442.17
• IUPAC Name: 3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile
• SMILES: N#CCC(/N=C/C(=CN)c1ncnc2[nH]ccc12)C1CCN(c2ccc3ccsc3n2)C1
• InChI: InChI=1S/C23H22N8S/c24-7-3-19(27-12-17(11-25)21-18-4-8-26-22(18)29-14-28-21)16-5-9-31(13-16)20-2-1-15-6-10-32-23(15)30-20/h1-2,4,6,8,10-12,14,16,19H,3,5,9,13,25H2,(H,26,28,29)/b17-11?,27-12+
• InChIKey: NIYGMELYNFAGRY-UYYTUQIDSA-N
• XLogP: 3.75
• TPSA: 119.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.55
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile?

The IUPAC name of 3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile (CID 161497136) is 3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile.

What is the SMILES notation for 3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile?

The canonical SMILES for 3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile is N#CCC(/N=C/C(=CN)c1ncnc2[nH]ccc12)C1CCN(c2ccc3ccsc3n2)C1.

What is the InChIKey of 3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile?

The InChIKey is NIYGMELYNFAGRY-UYYTUQIDSA-N. The full InChI is InChI=1S/C23H22N8S/c24-7-3-19(27-12-17(11-25)21-18-4-8-26-22(18)29-14-28-21)16-5-9-31(13-16)20-2-1-15-6-10-32-23(15)30-20/h1-2,4,6,8,10-12,14,16,19H,3,5,9,13,25H2,(H,26,28,29)/b17-11?,27-12+.

What are the key properties of 3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile?

3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile has a molecular weight of 442.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-amino-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)prop-2-enylidene]amino]-3-(1-thieno[2,3-b]pyridin-6-ylpyrrolidin-3-yl)propanenitrile is sourced from PubChem (CID 161497136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).