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

C35H34N8O2 — CID 157218647

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

(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;benzylcyanamide (PubChem CID 157218647) has the molecular formula C35H34N8O2 and a molecular weight of 598.71 g/mol. Its IUPAC name is (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;benzylcyanamide.

Molecular Properties

• Compound Name: (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;benzylcyanamide
• PubChem CID: 157218647
• Molecular Formula: C35H34N8O2
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.28
• IUPAC Name: (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;benzylcyanamide
• SMILES: N#CNCc1ccccc1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NCc1ccccc1
• InChI: InChI=1S/C27H26N6O2.C8H8N2/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;9-7-10-6-8-4-2-1-3-5-8/h3-5,7-12,15,17,34H,6,13-14,16H2,1H3,(H,30,35)(H2,28,31,32);1-5,10H,6H2/b21-15-
• InChIKey: ASSHWRDRZYFOMW-XGRJIHFXSA-N
• XLogP: 5.21
• TPSA: 146.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;benzylcyanamide (CID 157218647) is (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;benzylcyanamide.

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

The canonical SMILES for (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;benzylcyanamide is N#CNCc1ccccc1.[C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NCc1ccccc1.

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

The InChIKey is ASSHWRDRZYFOMW-XGRJIHFXSA-N. The full InChI is InChI=1S/C27H26N6O2.C8H8N2/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;9-7-10-6-8-4-2-1-3-5-8/h3-5,7-12,15,17,34H,6,13-14,16H2,1H3,(H,30,35)(H2,28,31,32);1-5,10H,6H2/b21-15-;.

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

(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;benzylcyanamide has a molecular weight of 598.71 g/mol, XLogP of 5.21, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-isocyanoprop-2-enamide;benzylcyanamide is sourced from PubChem (CID 157218647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).