N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-3-(1H-indol-3-yl)prop-2-enamide

C27H28ClN7O2 — CID 68534510

About N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-3-(1H-indol-3-yl)prop-2-enamide

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-3-(1H-indol-3-yl)prop-2-enamide (PubChem CID 68534510) has the molecular formula C27H28ClN7O2 and a molecular weight of 518.02 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-3-(1H-indol-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-3-(1H-indol-3-yl)prop-2-enamide
• PubChem CID: 68534510
• Molecular Formula: C27H28ClN7O2
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.20
• IUPAC Name: N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-3-(1H-indol-3-yl)prop-2-enamide
• SMILES: CC(=O)NCCNc1cc(NCCNC(=O)C=Cc2c[nH]c3ccccc23)nc(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C27H28ClN7O2/c1-18(36)29-12-13-30-24-16-25(35-27(34-24)19-6-9-21(28)10-7-19)31-14-15-32-26(37)11-8-20-17-33-23-5-3-2-4-22(20)23/h2-11,16-17,33H,12-15H2,1H3,(H,29,36)(H,32,37)(H2,30,31,34,35)
• InChIKey: YHGQATJNZSZXOR-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 123.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-3-(1H-indol-3-yl)prop-2-enamide?

The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-3-(1H-indol-3-yl)prop-2-enamide (CID 68534510) is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-3-(1H-indol-3-yl)prop-2-enamide.

What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-3-(1H-indol-3-yl)prop-2-enamide?

The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-3-(1H-indol-3-yl)prop-2-enamide is CC(=O)NCCNc1cc(NCCNC(=O)C=Cc2c[nH]c3ccccc23)nc(-c2ccc(Cl)cc2)n1.

What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-3-(1H-indol-3-yl)prop-2-enamide?

The InChIKey is YHGQATJNZSZXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O2/c1-18(36)29-12-13-30-24-16-25(35-27(34-24)19-6-9-21(28)10-7-19)31-14-15-32-26(37)11-8-20-17-33-23-5-3-2-4-22(20)23/h2-11,16-17,33H,12-15H2,1H3,(H,29,36)(H,32,37)(H2,30,31,34,35).

What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-3-(1H-indol-3-yl)prop-2-enamide?

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-3-(1H-indol-3-yl)prop-2-enamide has a molecular weight of 518.02 g/mol, XLogP of 4.07, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]-3-(1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 68534510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).