N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine

C26H32FN7S — CID 167460705

About N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine

N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine (PubChem CID 167460705) has the molecular formula C26H32FN7S and a molecular weight of 493.66 g/mol. Its IUPAC name is N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine
• PubChem CID: 167460705
• Molecular Formula: C26H32FN7S
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.24
• IUPAC Name: N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine
• SMILES: Nc1ncnc2c1c(-c1nccs1)cn2C1CCC(CNCCCNCCc2ccc(F)cc2)C1
• InChI: InChI=1S/C26H32FN7S/c27-20-5-2-18(3-6-20)8-11-29-9-1-10-30-15-19-4-7-21(14-19)34-16-22(26-31-12-13-35-26)23-24(28)32-17-33-25(23)34/h2-3,5-6,12-13,16-17,19,21,29-30H,1,4,7-11,14-15H2,(H2,28,32,33)
• InChIKey: WNJARMNHGCXTJG-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 93.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine?

The IUPAC name of N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine (CID 167460705) is N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine.

What is the SMILES notation for N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine?

The canonical SMILES for N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine is Nc1ncnc2c1c(-c1nccs1)cn2C1CCC(CNCCCNCCc2ccc(F)cc2)C1.

What is the InChIKey of N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine?

The InChIKey is WNJARMNHGCXTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7S/c27-20-5-2-18(3-6-20)8-11-29-9-1-10-30-15-19-4-7-21(14-19)34-16-22(26-31-12-13-35-26)23-24(28)32-17-33-25(23)34/h2-3,5-6,12-13,16-17,19,21,29-30H,1,4,7-11,14-15H2,(H2,28,32,33).

What are the key properties of N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine?

N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine has a molecular weight of 493.66 g/mol, XLogP of 4.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 167460705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).