4-amino-6-(3-cyclohexylprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

C28H33N5O2 — CID 134164230

About 4-amino-6-(3-cyclohexylprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-6-(3-cyclohexylprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 134164230) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 4-amino-6-(3-cyclohexylprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-6-(3-cyclohexylprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 134164230
• Molecular Formula: C28H33N5O2
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.26
• IUPAC Name: 4-amino-6-(3-cyclohexylprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
• SMILES: COCc1ccc(NC(=O)c2c(C#CCC3CCCCC3)n(C3(C)CC3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C28H33N5O2/c1-28(15-16-28)33-22(10-6-9-19-7-4-3-5-8-19)23(24-25(29)30-18-31-26(24)33)27(34)32-21-13-11-20(12-14-21)17-35-2/h11-14,18-19H,3-5,7-9,15-17H2,1-2H3,(H,32,34)(H2,29,30,31)
• InChIKey: ACDDZIPIAKSWJC-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3-cyclohexylprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of 4-amino-6-(3-cyclohexylprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 134164230) is 4-amino-6-(3-cyclohexylprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-amino-6-(3-cyclohexylprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for 4-amino-6-(3-cyclohexylprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2c(C#CCC3CCCCC3)n(C3(C)CC3)c3ncnc(N)c23)cc1.

What is the InChIKey of 4-amino-6-(3-cyclohexylprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is ACDDZIPIAKSWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-28(15-16-28)33-22(10-6-9-19-7-4-3-5-8-19)23(24-25(29)30-18-31-26(24)33)27(34)32-21-13-11-20(12-14-21)17-35-2/h11-14,18-19H,3-5,7-9,15-17H2,1-2H3,(H,32,34)(H2,29,30,31).

What are the key properties of 4-amino-6-(3-cyclohexylprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?

4-amino-6-(3-cyclohexylprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 471.61 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-(3-cyclohexylprop-1-ynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 134164230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).