(4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate

C33H45N9O6 — CID 69022925

IUPAC(4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2nc(NC3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C33H45N9O6/c1-33(2,3)48-31(43)37-22-10-8-21(9-11-22)36-30-38-28(27-29(39-30)41(20-34-27)24-6-4-5-7-24)35-23-16-18-40(19-17-23)32(44)47-26-14-12-25(13-15-26)42(45)46/h12-15,20-24H,4-11,16-19H2,1-3H3,(H,37,43)(H2,35,36,38,39)
InChIKeyJRPIGDHENJIKDM-UHFFFAOYSA-N
MW663.78 g/mol
LogP6.17
Rot. Bonds8

About (4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate

(4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 69022925) has the molecular formula C33H45N9O6 and a molecular weight of 663.78 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate
PubChem CID69022925
Molecular FormulaC33H45N9O6
Molecular Weight663.78 g/mol
Exact Mass663.35
IUPAC Name(4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2nc(NC3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C33H45N9O6/c1-33(2,3)48-31(43)37-22-10-8-21(9-11-22)36-30-38-28(27-29(39-30)41(20-34-27)24-6-4-5-7-24)35-23-16-18-40(19-17-23)32(44)47-26-14-12-25(13-15-26)42(45)46/h12-15,20-24H,4-11,16-19H2,1-3H3,(H,37,43)(H2,35,36,38,39)
InChIKeyJRPIGDHENJIKDM-UHFFFAOYSA-N
XLogP6.17
TPSA178.67 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate (CID 69022925) is (4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)NC1CCC(Nc2nc(NC3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is JRPIGDHENJIKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N9O6/c1-33(2,3)48-31(43)37-22-10-8-21(9-11-22)36-30-38-28(27-29(39-30)41(20-34-27)24-6-4-5-7-24)35-23-16-18-40(19-17-23)32(44)47-26-14-12-25(13-15-26)42(45)46/h12-15,20-24H,4-11,16-19H2,1-3H3,(H,37,43)(H2,35,36,38,39).
What are the key properties of (4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate?
(4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 663.78 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[[9-cyclopentyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 69022925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).