tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate

C31H37N9O5 — CID 140938864

IUPACtert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate
SMILESCC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc21
InChIInChI=1S/C31H37N9O5/c1-19(2)39-18-32-25-26(33-21-8-6-9-22(16-21)34-28(41)20-11-13-24(14-12-20)40(43)44)36-29(37-27(25)39)38-15-7-10-23(17-38)35-30(42)45-31(3,4)5/h6,8-9,11-14,16,18-19,23H,7,10,15,17H2,1-5H3,(H,34,41)(H,35,42)(H,33,36,37)
InChIKeyFRGAECJTQXSWPH-UHFFFAOYSA-N
MW615.70 g/mol
LogP5.80
Rot. Bonds8

About tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate (PubChem CID 140938864) has the molecular formula C31H37N9O5 and a molecular weight of 615.70 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate
PubChem CID140938864
Molecular FormulaC31H37N9O5
Molecular Weight615.70 g/mol
Exact Mass615.29
IUPAC Nametert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate
SMILESCC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc21
InChIInChI=1S/C31H37N9O5/c1-19(2)39-18-32-25-26(33-21-8-6-9-22(16-21)34-28(41)20-11-13-24(14-12-20)40(43)44)36-29(37-27(25)39)38-15-7-10-23(17-38)35-30(42)45-31(3,4)5/h6,8-9,11-14,16,18-19,23H,7,10,15,17H2,1-5H3,(H,34,41)(H,35,42)(H,33,36,37)
InChIKeyFRGAECJTQXSWPH-UHFFFAOYSA-N
XLogP5.80
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate (CID 140938864) is tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate is CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc21.
What is the InChIKey of tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate?
The InChIKey is FRGAECJTQXSWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O5/c1-19(2)39-18-32-25-26(33-21-8-6-9-22(16-21)34-28(41)20-11-13-24(14-12-20)40(43)44)36-29(37-27(25)39)38-15-7-10-23(17-38)35-30(42)45-31(3,4)5/h6,8-9,11-14,16,18-19,23H,7,10,15,17H2,1-5H3,(H,34,41)(H,35,42)(H,33,36,37).
What are the key properties of tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 615.70 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 140938864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).