4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;N-benzyl-2-isocyanoacetamide

C55H56N12O4 — CID 158621602

About 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;N-benzyl-2-isocyanoacetamide

4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;N-benzyl-2-isocyanoacetamide (PubChem CID 158621602) has the molecular formula C55H56N12O4 and a molecular weight of 949.13 g/mol. Its IUPAC name is 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;N-benzyl-2-isocyanoacetamide.

Molecular Properties

• Compound Name: 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;N-benzyl-2-isocyanoacetamide
• PubChem CID: 158621602
• Molecular Formula: C55H56N12O4
• Molecular Weight: 949.13 g/mol
• Exact Mass: 948.45
• IUPAC Name: 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;N-benzyl-2-isocyanoacetamide
• SMILES: CCCCn1c(C=O)c(-c2ccc(C)cc2)c2c(N)ncnc21.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NCc1ccccc1.[C-]#[N+]CC(=O)NCc1ccccc1
• InChI: InChI=1S/C27H26N6O2.C18H20N4O.C10H10N2O/c1-18-9-11-20(12-10-18)23-22(33(13-6-14-34)26-24(23)25(28)31-17-32-26)15-21(29-2)27(35)30-16-19-7-4-3-5-8-19;1-3-4-9-22-14(10-23)15(13-7-5-12(2)6-8-13)16-17(19)20-11-21-18(16)22;1-11-8-10(13)12-7-9-5-3-2-4-6-9/h3-5,7-12,15,17,34H,6,13-14,16H2,1H3,(H,30,35)(H2,28,31,32);5-8,10-11H,3-4,9H2,1-2H3,(H2,19,20,21);2-6H,7-8H2,(H,12,13)/b21-15-
• InChIKey: HYBIXDJBKMBMDX-BLUKMUHWSA-N
• XLogP: 8.77
• TPSA: 217.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.13
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;N-benzyl-2-isocyanoacetamide?

The IUPAC name of 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;N-benzyl-2-isocyanoacetamide (CID 158621602) is 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;N-benzyl-2-isocyanoacetamide.

What is the SMILES notation for 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;N-benzyl-2-isocyanoacetamide?

The canonical SMILES for 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;N-benzyl-2-isocyanoacetamide is CCCCn1c(C=O)c(-c2ccc(C)cc2)c2c(N)ncnc21.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NCc1ccccc1.[C-]#[N+]CC(=O)NCc1ccccc1.

What is the InChIKey of 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;N-benzyl-2-isocyanoacetamide?

The InChIKey is HYBIXDJBKMBMDX-BLUKMUHWSA-N. The full InChI is InChI=1S/C27H26N6O2.C18H20N4O.C10H10N2O/c1-18-9-11-20(12-10-18)23-22(33(13-6-14-34)26-24(23)25(28)31-17-32-26)15-21(29-2)27(35)30-16-19-7-4-3-5-8-19;1-3-4-9-22-14(10-23)15(13-7-5-12(2)6-8-13)16-17(19)20-11-21-18(16)22;1-11-8-10(13)12-7-9-5-3-2-4-6-9/h3-5,7-12,15,17,34H,6,13-14,16H2,1H3,(H,30,35)(H2,28,31,32);5-8,10-11H,3-4,9H2,1-2H3,(H2,19,20,21);2-6H,7-8H2,(H,12,13)/b21-15-;;.

What are the key properties of 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;N-benzyl-2-isocyanoacetamide?

4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;N-benzyl-2-isocyanoacetamide has a molecular weight of 949.13 g/mol, XLogP of 8.77, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;N-benzyl-2-isocyanoacetamide is sourced from PubChem (CID 158621602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).