tert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate

C26H31N9O4 — CID 24831817

IUPACtert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nc(-n2cnc3ccc(C#N)cc32)nc2c1[nH]c(=O)n2C1CCOCC1
InChIInChI=1S/C26H31N9O4/c1-26(2,3)39-25(37)29-10-4-9-28-21-20-22(35(24(36)31-20)17-7-11-38-12-8-17)33-23(32-21)34-15-30-18-6-5-16(14-27)13-19(18)34/h5-6,13,15,17H,4,7-12H2,1-3H3,(H,29,37)(H,31,36)(H,28,32,33)
InChIKeyUHFDMKVBYZHWIK-UHFFFAOYSA-N
MW533.59 g/mol
LogP3.01
Rot. Bonds7

About tert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate

tert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate (PubChem CID 24831817) has the molecular formula C26H31N9O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate
PubChem CID24831817
Molecular FormulaC26H31N9O4
Molecular Weight533.59 g/mol
Exact Mass533.25
IUPAC Nametert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nc(-n2cnc3ccc(C#N)cc32)nc2c1[nH]c(=O)n2C1CCOCC1
InChIInChI=1S/C26H31N9O4/c1-26(2,3)39-25(37)29-10-4-9-28-21-20-22(35(24(36)31-20)17-7-11-38-12-8-17)33-23(32-21)34-15-30-18-6-5-16(14-27)13-19(18)34/h5-6,13,15,17H,4,7-12H2,1-3H3,(H,29,37)(H,31,36)(H,28,32,33)
InChIKeyUHFDMKVBYZHWIK-UHFFFAOYSA-N
XLogP3.01
TPSA164.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]-N,N-dimethylacetamide
CID 24831819
3-[9-(oxepan-4-yl)-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 59846346
butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate
CID 24830542
tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate
CID 59726882
3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59726921
3-[9-(oxan-4-yl)-8-oxo-7-(pyridin-4-ylmethyl)purin-2-yl]benzimidazole-5-carbonitrile
CID 71096604
3-[7-[(3-fluorophenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59727033
3-[8-(3-methylphenyl)-9-(oxan-4-yl)purin-2-yl]benzimidazole-5-carbonitrile
CID 24954756
3-[8-hydroxy-6-morpholin-4-yl-9-(oxan-4-yl)-7,8-dihydropurin-7-ium-2-yl]benzimidazole-5-carbonitrile
CID 147820768
3-[2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]-N-propan-2-ylbenzenesulfonamide
CID 91548002
3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 66970507
tert-butyl N-[3-[[1-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-7-cyanoimidazo[1,2-a]quinoxalin-4-yl]amino]propyl]carbamate
CID 70331651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate (CID 24831817) is tert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1nc(-n2cnc3ccc(C#N)cc32)nc2c1[nH]c(=O)n2C1CCOCC1.
What is the InChIKey of tert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate?
The InChIKey is UHFDMKVBYZHWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O4/c1-26(2,3)39-25(37)29-10-4-9-28-21-20-22(35(24(36)31-20)17-7-11-38-12-8-17)33-23(32-21)34-15-30-18-6-5-16(14-27)13-19(18)34/h5-6,13,15,17H,4,7-12H2,1-3H3,(H,29,37)(H,31,36)(H,28,32,33).
What are the key properties of tert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate?
tert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate has a molecular weight of 533.59 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(6-cyanobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]propyl]carbamate is sourced from PubChem (CID 24831817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).