N'-[[3-[5-(3-benzyl-1,2-thiazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-methylcyclobuta-1,3-dien-1-yl)ethyl]propane-1,3-diamine

C32H38N6S — CID 167462128

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

N'-[[3-[5-(3-benzyl-1,2-thiazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-methylcyclobuta-1,3-dien-1-yl)ethyl]propane-1,3-diamine (PubChem CID 167462128) has the molecular formula C32H38N6S and a molecular weight of 538.77 g/mol. Its IUPAC name is N'-[[3-[5-(3-benzyl-1,2-thiazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-methylcyclobuta-1,3-dien-1-yl)ethyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[[3-[5-(3-benzyl-1,2-thiazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-methylcyclobuta-1,3-dien-1-yl)ethyl]propane-1,3-diamine
• PubChem CID: 167462128
• Molecular Formula: C32H38N6S
• Molecular Weight: 538.77 g/mol
• Exact Mass: 538.29
• IUPAC Name: N'-[[3-[5-(3-benzyl-1,2-thiazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-methylcyclobuta-1,3-dien-1-yl)ethyl]propane-1,3-diamine
• SMILES: CC1=CC(CCNCCCNCC2CCC(n3cc(-c4cc(Cc5ccccc5)ns4)c4cncnc43)C2)=C1
• InChI: InChI=1S/C32H38N6S/c1-23-14-25(15-23)10-13-33-11-5-12-34-19-26-8-9-28(17-26)38-21-30(29-20-35-22-36-32(29)38)31-18-27(37-39-31)16-24-6-3-2-4-7-24/h2-4,6-7,14-15,18,20-22,26,28,33-34H,5,8-13,16-17,19H2,1H3
• InChIKey: NRGWHNYAGPRQML-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 67.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.77
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
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-[5-(3-benzyl-1,2-thiazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-methylcyclobuta-1,3-dien-1-yl)ethyl]propane-1,3-diamine?

The IUPAC name of N'-[[3-[5-(3-benzyl-1,2-thiazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-methylcyclobuta-1,3-dien-1-yl)ethyl]propane-1,3-diamine (CID 167462128) is N'-[[3-[5-(3-benzyl-1,2-thiazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-methylcyclobuta-1,3-dien-1-yl)ethyl]propane-1,3-diamine.

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

The canonical SMILES for N'-[[3-[5-(3-benzyl-1,2-thiazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-methylcyclobuta-1,3-dien-1-yl)ethyl]propane-1,3-diamine is CC1=CC(CCNCCCNCC2CCC(n3cc(-c4cc(Cc5ccccc5)ns4)c4cncnc43)C2)=C1.

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

The InChIKey is NRGWHNYAGPRQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6S/c1-23-14-25(15-23)10-13-33-11-5-12-34-19-26-8-9-28(17-26)38-21-30(29-20-35-22-36-32(29)38)31-18-27(37-39-31)16-24-6-3-2-4-7-24/h2-4,6-7,14-15,18,20-22,26,28,33-34H,5,8-13,16-17,19H2,1H3.

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

N'-[[3-[5-(3-benzyl-1,2-thiazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-methylcyclobuta-1,3-dien-1-yl)ethyl]propane-1,3-diamine has a molecular weight of 538.77 g/mol, XLogP of 6.33, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[5-(3-benzyl-1,2-thiazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-methylcyclobuta-1,3-dien-1-yl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 167462128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).