N-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide

C27H37N7O5 — CID 77439688

About N-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide

N-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide (PubChem CID 77439688) has the molecular formula C27H37N7O5 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide.

Molecular Properties

• Compound Name: N-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide
• PubChem CID: 77439688
• Molecular Formula: C27H37N7O5
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.29
• IUPAC Name: N-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide
• SMILES: CC(=O)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OC(n2ccc3c(N)ncnc32)C(O)C1O
• InChI: InChI=1S/C27H37N7O5/c1-16(35)33(12-5-11-29-26(38)32-18-8-6-17(7-9-18)27(2,3)4)14-20-21(36)22(37)25(39-20)34-13-10-19-23(28)30-15-31-24(19)34/h6-10,13,15,20-22,25,36-37H,5,11-12,14H2,1-4H3,(H2,28,30,31)(H2,29,32,38)
• InChIKey: XTQCCCYGJKULEK-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 167.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide?

The IUPAC name of N-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide (CID 77439688) is N-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide.

What is the SMILES notation for N-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide?

The canonical SMILES for N-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide is CC(=O)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OC(n2ccc3c(N)ncnc32)C(O)C1O.

What is the InChIKey of N-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide?

The InChIKey is XTQCCCYGJKULEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O5/c1-16(35)33(12-5-11-29-26(38)32-18-8-6-17(7-9-18)27(2,3)4)14-20-21(36)22(37)25(39-20)34-13-10-19-23(28)30-15-31-24(19)34/h6-10,13,15,20-22,25,36-37H,5,11-12,14H2,1-4H3,(H2,28,30,31)(H2,29,32,38).

What are the key properties of N-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide?

N-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide has a molecular weight of 539.64 g/mol, XLogP of 1.99, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]acetamide is sourced from PubChem (CID 77439688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).