2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid

C23H38N8O6 — CID 178038466

IUPAC2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCCCNc1nc(NCCCNC(=O)OC(C)(C)C)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C23H38N8O6/c1-22(2,3)36-20(34)26-11-7-9-24-17-16-18(31(14-28-16)13-15(32)33)30-19(29-17)25-10-8-12-27-21(35)37-23(4,5)6/h14H,7-13H2,1-6H3,(H,26,34)(H,27,35)(H,32,33)(H2,24,25,29,30)
InChIKeyFHIKIBPQFDTUIH-UHFFFAOYSA-N
MW522.61 g/mol
LogP2.56
Rot. Bonds12

About 2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid

2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid (PubChem CID 178038466) has the molecular formula C23H38N8O6 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid
PubChem CID178038466
Molecular FormulaC23H38N8O6
Molecular Weight522.61 g/mol
Exact Mass522.29
IUPAC Name2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCCCNc1nc(NCCCNC(=O)OC(C)(C)C)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C23H38N8O6/c1-22(2,3)36-20(34)26-11-7-9-24-17-16-18(31(14-28-16)13-15(32)33)30-19(29-17)25-10-8-12-27-21(35)37-23(4,5)6/h14H,7-13H2,1-6H3,(H,26,34)(H,27,35)(H,32,33)(H2,24,25,29,30)
InChIKeyFHIKIBPQFDTUIH-UHFFFAOYSA-N
XLogP2.56
TPSA181.62 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate
CID 58354097
ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate
CID 66743097
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid
CID 58354116
2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 11249009
2-[[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
CID 90195944
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate
CID 103702920
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate
CID 114518116
tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate
CID 57162552

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid?
The IUPAC name of 2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid (CID 178038466) is 2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid?
The canonical SMILES for 2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid is CC(C)(C)OC(=O)NCCCNc1nc(NCCCNC(=O)OC(C)(C)C)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid?
The InChIKey is FHIKIBPQFDTUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N8O6/c1-22(2,3)36-20(34)26-11-7-9-24-17-16-18(31(14-28-16)13-15(32)33)30-19(29-17)25-10-8-12-27-21(35)37-23(4,5)6/h14H,7-13H2,1-6H3,(H,26,34)(H,27,35)(H,32,33)(H2,24,25,29,30).
What are the key properties of 2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid?
2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid has a molecular weight of 522.61 g/mol, XLogP of 2.56, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid is sourced from PubChem (CID 178038466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).