3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide

C25H32N6O3S — CID 123684275

About 3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide

3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide (PubChem CID 123684275) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is 3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide
• PubChem CID: 123684275
• Molecular Formula: C25H32N6O3S
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.23
• IUPAC Name: 3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide
• SMILES: [C-]#[N+]C(C(=O)NC(C)C)C(SCCO)c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO
• InChI: InChI=1S/C25H32N6O3S/c1-15(2)30-25(34)20(27-4)22(35-13-12-33)21-18(17-8-6-16(3)7-9-17)19-23(26)28-14-29-24(19)31(21)10-5-11-32/h6-9,14-15,20,22,32-33H,5,10-13H2,1-3H3,(H,30,34)(H2,26,28,29)
• InChIKey: JCEAOBOYSOQGNB-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 130.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide?

The IUPAC name of 3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide (CID 123684275) is 3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide.

What is the SMILES notation for 3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide?

The canonical SMILES for 3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide is [C-]#[N+]C(C(=O)NC(C)C)C(SCCO)c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO.

What is the InChIKey of 3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide?

The InChIKey is JCEAOBOYSOQGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-15(2)30-25(34)20(27-4)22(35-13-12-33)21-18(17-8-6-16(3)7-9-17)19-23(26)28-14-29-24(19)31(21)10-5-11-32/h6-9,14-15,20,22,32-33H,5,10-13H2,1-3H3,(H,30,34)(H2,26,28,29).

What are the key properties of 3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide?

3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide has a molecular weight of 496.64 g/mol, XLogP of 2.95, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide is sourced from PubChem (CID 123684275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).