N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide

C27H29N9O4 — CID 23963114

About N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide

N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide (PubChem CID 23963114) has the molecular formula C27H29N9O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide
• PubChem CID: 23963114
• Molecular Formula: C27H29N9O4
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.23
• IUPAC Name: N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide
• SMILES: C=CCNc1nc(N2CCN(C(=O)Nc3ccc(OC)cc3)CC2)nc2c1ncn2Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H29N9O4/c1-3-12-28-24-23-25(35(18-29-23)17-19-4-8-21(9-5-19)36(38)39)32-26(31-24)33-13-15-34(16-14-33)27(37)30-20-6-10-22(40-2)11-7-20/h3-11,18H,1,12-17H2,2H3,(H,30,37)(H,28,31,32)
• InChIKey: SHKYCHUJAMWQEF-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide?

The IUPAC name of N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide (CID 23963114) is N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide?

The canonical SMILES for N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide is C=CCNc1nc(N2CCN(C(=O)Nc3ccc(OC)cc3)CC2)nc2c1ncn2Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide?

The InChIKey is SHKYCHUJAMWQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O4/c1-3-12-28-24-23-25(35(18-29-23)17-19-4-8-21(9-5-19)36(38)39)32-26(31-24)33-13-15-34(16-14-33)27(37)30-20-6-10-22(40-2)11-7-20/h3-11,18H,1,12-17H2,2H3,(H,30,37)(H,28,31,32).

What are the key properties of N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide?

N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide has a molecular weight of 543.59 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 23963114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).