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

C31H38ClN9O3 — CID 23739531

IUPACN-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxamide
SMILESCCCCC(CC)CNc1nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2c1ncn2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H38ClN9O3/c1-3-5-6-22(4-2)19-33-28-27-29(40(21-34-27)20-23-7-13-26(14-8-23)41(43)44)37-30(36-28)38-15-17-39(18-16-38)31(42)35-25-11-9-24(32)10-12-25/h7-14,21-22H,3-6,15-20H2,1-2H3,(H,35,42)(H,33,36,37)
InChIKeyCAMUGXQKZUNYSC-UHFFFAOYSA-N
MW620.16 g/mol
LogP6.42
Rot. Bonds12

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

N-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxamide (PubChem CID 23739531) has the molecular formula C31H38ClN9O3 and a molecular weight of 620.16 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxamide
PubChem CID23739531
Molecular FormulaC31H38ClN9O3
Molecular Weight620.16 g/mol
Exact Mass619.28
IUPAC NameN-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxamide
SMILESCCCCC(CC)CNc1nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2c1ncn2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H38ClN9O3/c1-3-5-6-22(4-2)19-33-28-27-29(40(21-34-27)20-23-7-13-26(14-8-23)41(43)44)37-30(36-28)38-15-17-39(18-16-38)31(42)35-25-11-9-24(32)10-12-25/h7-14,21-22H,3-6,15-20H2,1-2H3,(H,35,42)(H,33,36,37)
InChIKeyCAMUGXQKZUNYSC-UHFFFAOYSA-N
XLogP6.42
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.16
LogP ≤ 56.42
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxamide (CID 23739531) is N-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxamide is CCCCC(CC)CNc1nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc2c1ncn2Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxamide?
The InChIKey is CAMUGXQKZUNYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN9O3/c1-3-5-6-22(4-2)19-33-28-27-29(40(21-34-27)20-23-7-13-26(14-8-23)41(43)44)37-30(36-28)38-15-17-39(18-16-38)31(42)35-25-11-9-24(32)10-12-25/h7-14,21-22H,3-6,15-20H2,1-2H3,(H,35,42)(H,33,36,37).
What are the key properties of N-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxamide has a molecular weight of 620.16 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 23739531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).