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

C29H34ClFN6 — CID 167461511

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

N'-[[3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine (PubChem CID 167461511) has the molecular formula C29H34ClFN6 and a molecular weight of 521.08 g/mol. Its IUPAC name is N'-[[3-(4-amino-2-chloro-5-phenylpyrrolo[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-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine
• PubChem CID: 167461511
• Molecular Formula: C29H34ClFN6
• Molecular Weight: 521.08 g/mol
• Exact Mass: 520.25
• IUPAC Name: N'-[[3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine
• SMILES: Nc1nc(Cl)nc2c1c(-c1ccccc1)cn2C1CCC(CNCCCNCCc2ccc(F)cc2)C1
• InChI: InChI=1S/C29H34ClFN6/c30-29-35-27(32)26-25(22-5-2-1-3-6-22)19-37(28(26)36-29)24-12-9-21(17-24)18-34-15-4-14-33-16-13-20-7-10-23(31)11-8-20/h1-3,5-8,10-11,19,21,24,33-34H,4,9,12-18H2,(H2,32,35,36)
• InChIKey: WWMZRSYCSNYBEP-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 80.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.08
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-2-chloro-5-phenylpyrrolo[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-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine (CID 167461511) is N'-[[3-(4-amino-2-chloro-5-phenylpyrrolo[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-2-chloro-5-phenylpyrrolo[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-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine is Nc1nc(Cl)nc2c1c(-c1ccccc1)cn2C1CCC(CNCCCNCCc2ccc(F)cc2)C1.

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

The InChIKey is WWMZRSYCSNYBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN6/c30-29-35-27(32)26-25(22-5-2-1-3-6-22)19-37(28(26)36-29)24-12-9-21(17-24)18-34-15-4-14-33-16-13-20-7-10-23(31)11-8-20/h1-3,5-8,10-11,19,21,24,33-34H,4,9,12-18H2,(H2,32,35,36).

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

N'-[[3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine has a molecular weight of 521.08 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-(4-amino-2-chloro-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]-N-[2-(4-fluorophenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 167461511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).