(Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide

C30H34N6O2 — CID 123307154

About (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide

(Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide (PubChem CID 123307154) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide
• PubChem CID: 123307154
• Molecular Formula: C30H34N6O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide
• SMILES: [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C30H34N6O2/c1-18-4-6-22(7-5-18)25-24(36(8-3-9-37)28-26(25)27(31)33-17-34-28)13-23(32-2)29(38)35-30-14-19-10-20(15-30)12-21(11-19)16-30/h4-7,13,17,19-21,37H,3,8-12,14-16H2,1H3,(H,35,38)(H2,31,33,34)/b23-13-
• InChIKey: BNGICVGVJXUOOJ-QRVIBDJDSA-N
• XLogP: 4.72
• TPSA: 110.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide?

The IUPAC name of (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide (CID 123307154) is (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide.

What is the SMILES notation for (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide?

The canonical SMILES for (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide is [C-]#[N+]/C(=C\c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO)C(=O)NC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide?

The InChIKey is BNGICVGVJXUOOJ-QRVIBDJDSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-18-4-6-22(7-5-18)25-24(36(8-3-9-37)28-26(25)27(31)33-17-34-28)13-23(32-2)29(38)35-30-14-19-10-20(15-30)12-21(11-19)16-30/h4-7,13,17,19-21,37H,3,8-12,14-16H2,1H3,(H,35,38)(H2,31,33,34)/b23-13-.

What are the key properties of (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide?

(Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide has a molecular weight of 510.64 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(1-adamantyl)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enamide is sourced from PubChem (CID 123307154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).