[1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-(ethylamino)piperidin-4-yl] carbamate

C25H32N8O4 — CID 68563261

About [1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-(ethylamino)piperidin-4-yl] carbamate

[1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-(ethylamino)piperidin-4-yl] carbamate (PubChem CID 68563261) has the molecular formula C25H32N8O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is [1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-(ethylamino)piperidin-4-yl] carbamate.

Molecular Properties

• Compound Name: [1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-(ethylamino)piperidin-4-yl] carbamate
• PubChem CID: 68563261
• Molecular Formula: C25H32N8O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.25
• IUPAC Name: [1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-(ethylamino)piperidin-4-yl] carbamate
• SMILES: CCNC1(OC(N)=O)CCN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1
• InChI: InChI=1S/C25H32N8O4/c1-3-29-25(37-24(26)36)9-13-33(14-10-25)23(35)19-15-18-21(28-12-11-27-16(2)34)31-20(32-22(18)30-19)17-7-5-4-6-8-17/h4-8,15,29H,3,9-14H2,1-2H3,(H2,26,36)(H,27,34)(H2,28,30,31,32)
• InChIKey: WOALBDROGKXXAK-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 167.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-(ethylamino)piperidin-4-yl] carbamate?

The IUPAC name of [1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-(ethylamino)piperidin-4-yl] carbamate (CID 68563261) is [1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-(ethylamino)piperidin-4-yl] carbamate.

What is the SMILES notation for [1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-(ethylamino)piperidin-4-yl] carbamate?

The canonical SMILES for [1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-(ethylamino)piperidin-4-yl] carbamate is CCNC1(OC(N)=O)CCN(C(=O)c2cc3c(NCCNC(C)=O)nc(-c4ccccc4)nc3[nH]2)CC1.

What is the InChIKey of [1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-(ethylamino)piperidin-4-yl] carbamate?

The InChIKey is WOALBDROGKXXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O4/c1-3-29-25(37-24(26)36)9-13-33(14-10-25)23(35)19-15-18-21(28-12-11-27-16(2)34)31-20(32-22(18)30-19)17-7-5-4-6-8-17/h4-8,15,29H,3,9-14H2,1-2H3,(H2,26,36)(H,27,34)(H2,28,30,31,32).

What are the key properties of [1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-(ethylamino)piperidin-4-yl] carbamate?

[1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-(ethylamino)piperidin-4-yl] carbamate has a molecular weight of 508.58 g/mol, XLogP of 1.81, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl]-4-(ethylamino)piperidin-4-yl] carbamate is sourced from PubChem (CID 68563261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).