methyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate

C21H21FN6O3 — CID 143306733

IUPACmethyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Cn2c(=O)[nH]c3cnc(-n4cnc5ccc(F)cc54)nc32)CC1
InChIInChI=1S/C21H21FN6O3/c1-31-19(29)13-4-2-12(3-5-13)10-27-18-16(25-21(27)30)9-23-20(26-18)28-11-24-15-7-6-14(22)8-17(15)28/h6-9,11-13H,2-5,10H2,1H3,(H,25,30)
InChIKeyIPGZSZIJVLICST-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.58
Rot. Bonds4

About methyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate

methyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 143306733) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is methyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate
PubChem CID143306733
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Namemethyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Cn2c(=O)[nH]c3cnc(-n4cnc5ccc(F)cc54)nc32)CC1
InChIInChI=1S/C21H21FN6O3/c1-31-19(29)13-4-2-12(3-5-13)10-27-18-16(25-21(27)30)9-23-20(26-18)28-11-24-15-7-6-14(22)8-17(15)28/h6-9,11-13H,2-5,10H2,1H3,(H,25,30)
InChIKeyIPGZSZIJVLICST-UHFFFAOYSA-N
XLogP2.58
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate
CID 10550858
2-[1-(1-(Phenylacetyl)piperidin-3-yl)-ethylamino]-4-[benzimidazol-1-yl]pyrimidine
CID 18332602
2-(1H-benzo[d]imidazol-1-yl)-9-(tetrahydro-2H-pyran-4-yl)-7H-purin-8(9H)-one
CID 46880119
2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-9-(tetrahydro-2H-pyran-4-yl)-7H-purin-8(9H)-one
CID 46880122
9-(2,3-difluorobenzyl)-2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-7H-purin-8(9H)-one
CID 46880195
9-(2,6-difluorobenzyl)-2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-7H-purin-8(9H)-one
CID 46880197
N-methyl-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexane-1-carboxamide
CID 57392739
4-[2-(Propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 57398023
N-cyclopropyl-4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 57399681
[4-[[4-(Benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 59718972
4-(5-amino-1-(1-(but-2-ynoyl)pyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl)-2-fluoro-N-(pyridin-2-yl)benzamide
CID 134264895
4-(1-(1-acryloylpyrrolidin-3-yl)-5-amino-imidazo[1,5-c]pyrimidin-3-yl)-2-fluoro-N-(pyridin-2-yl)benzamide
CID 134265269

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate (CID 143306733) is methyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(Cn2c(=O)[nH]c3cnc(-n4cnc5ccc(F)cc54)nc32)CC1.
What is the InChIKey of methyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate?
The InChIKey is IPGZSZIJVLICST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-31-19(29)13-4-2-12(3-5-13)10-27-18-16(25-21(27)30)9-23-20(26-18)28-11-24-15-7-6-14(22)8-17(15)28/h6-9,11-13H,2-5,10H2,1H3,(H,25,30).
What are the key properties of methyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate?
methyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 424.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 143306733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).