4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide

C31H30ClN9O3 — CID 23740320

IUPAC4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nc(NCc4ccccc4Cl)c4ncn(Cc5ccc([N+](=O)[O-])cc5)c4n3)CC2)cc1
InChIInChI=1S/C31H30ClN9O3/c1-21-6-10-24(11-7-21)35-31(42)39-16-14-38(15-17-39)30-36-28(33-18-23-4-2-3-5-26(23)32)27-29(37-30)40(20-34-27)19-22-8-12-25(13-9-22)41(43)44/h2-13,20H,14-19H2,1H3,(H,35,42)(H,33,36,37)
InChIKeyNZMPWJMQWDAIRV-UHFFFAOYSA-N
MW612.09 g/mol
LogP5.71
Rot. Bonds8

About 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide

4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 23740320) has the molecular formula C31H30ClN9O3 and a molecular weight of 612.09 g/mol. Its IUPAC name is 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID23740320
Molecular FormulaC31H30ClN9O3
Molecular Weight612.09 g/mol
Exact Mass611.22
IUPAC Name4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3nc(NCc4ccccc4Cl)c4ncn(Cc5ccc([N+](=O)[O-])cc5)c4n3)CC2)cc1
InChIInChI=1S/C31H30ClN9O3/c1-21-6-10-24(11-7-21)35-31(42)39-16-14-38(15-17-39)30-36-28(33-18-23-4-2-3-5-26(23)32)27-29(37-30)40(20-34-27)19-22-8-12-25(13-9-22)41(43)44/h2-13,20H,14-19H2,1H3,(H,35,42)(H,33,36,37)
InChIKeyNZMPWJMQWDAIRV-UHFFFAOYSA-N
XLogP5.71
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.09
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 23964231
N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide
CID 23963114
4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 23741940
[4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 23992148
[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 23907939
[4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 23741308
4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide
CID 7469985
4-[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 17071885
4-[(4-chlorophenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 17299501
[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 5125376
2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol
CID 66799390
N-(2-ethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3824217

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide (CID 23740320) is 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3nc(NCc4ccccc4Cl)c4ncn(Cc5ccc([N+](=O)[O-])cc5)c4n3)CC2)cc1.
What is the InChIKey of 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is NZMPWJMQWDAIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN9O3/c1-21-6-10-24(11-7-21)35-31(42)39-16-14-38(15-17-39)30-36-28(33-18-23-4-2-3-5-26(23)32)27-29(37-30)40(20-34-27)19-22-8-12-25(13-9-22)41(43)44/h2-13,20H,14-19H2,1H3,(H,35,42)(H,33,36,37).
What are the key properties of 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 612.09 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 23740320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).