N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenylsulfanylphenyl)ethyl]propane-1,3-diamine

C30H38N6S — CID 167460586

About N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenylsulfanylphenyl)ethyl]propane-1,3-diamine

N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenylsulfanylphenyl)ethyl]propane-1,3-diamine (PubChem CID 167460586) has the molecular formula C30H38N6S and a molecular weight of 514.74 g/mol. Its IUPAC name is N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenylsulfanylphenyl)ethyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenylsulfanylphenyl)ethyl]propane-1,3-diamine
• PubChem CID: 167460586
• Molecular Formula: C30H38N6S
• Molecular Weight: 514.74 g/mol
• Exact Mass: 514.29
• IUPAC Name: N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenylsulfanylphenyl)ethyl]propane-1,3-diamine
• SMILES: CNc1ncnc2c1ccn2C1CCC(CNCCCNCCc2cccc(Sc3ccccc3)c2)C1
• InChI: InChI=1S/C30H38N6S/c1-31-29-28-14-18-36(30(28)35-22-34-29)25-12-11-24(19-25)21-33-16-6-15-32-17-13-23-7-5-10-27(20-23)37-26-8-3-2-4-9-26/h2-5,7-10,14,18,20,22,24-25,32-33H,6,11-13,15-17,19,21H2,1H3,(H,31,34,35)
• InChIKey: ZYFQGEJYIVOSKW-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 66.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.74
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenylsulfanylphenyl)ethyl]propane-1,3-diamine?

The IUPAC name of N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenylsulfanylphenyl)ethyl]propane-1,3-diamine (CID 167460586) is N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenylsulfanylphenyl)ethyl]propane-1,3-diamine.

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

The canonical SMILES for N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenylsulfanylphenyl)ethyl]propane-1,3-diamine is CNc1ncnc2c1ccn2C1CCC(CNCCCNCCc2cccc(Sc3ccccc3)c2)C1.

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

The InChIKey is ZYFQGEJYIVOSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6S/c1-31-29-28-14-18-36(30(28)35-22-34-29)25-12-11-24(19-25)21-33-16-6-15-32-17-13-23-7-5-10-27(20-23)37-26-8-3-2-4-9-26/h2-5,7-10,14,18,20,22,24-25,32-33H,6,11-13,15-17,19,21H2,1H3,(H,31,34,35).

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

N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenylsulfanylphenyl)ethyl]propane-1,3-diamine has a molecular weight of 514.74 g/mol, XLogP of 5.78, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenylsulfanylphenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 167460586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).