9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one

C34H40N6O3Si — CID 90218331

IUPAC9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one
SMILESCOc1ncccc1Nc1ncc2[nH]c(=O)n([C@@H]3CCCC[C@@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2n1
InChIInChI=1S/C34H40N6O3Si/c1-34(2,3)44(25-15-7-5-8-16-25,26-17-9-6-10-18-26)43-23-24-14-11-12-20-29(24)40-30-28(38-33(40)41)22-36-32(39-30)37-27-19-13-21-35-31(27)42-4/h5-10,13,15-19,21-22,24,29H,11-12,14,20,23H2,1-4H3,(H,38,41)(H,36,37,39)/t24-,29-/m1/s1
InChIKeyVPMRNWHBRODUFF-FUFSCUOVSA-N
MW608.82 g/mol
LogP5.57
Rot. Bonds9

About 9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one

9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one (PubChem CID 90218331) has the molecular formula C34H40N6O3Si and a molecular weight of 608.82 g/mol. Its IUPAC name is 9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one
PubChem CID90218331
Molecular FormulaC34H40N6O3Si
Molecular Weight608.82 g/mol
Exact Mass608.29
IUPAC Name9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one
SMILESCOc1ncccc1Nc1ncc2[nH]c(=O)n([C@@H]3CCCC[C@@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2n1
InChIInChI=1S/C34H40N6O3Si/c1-34(2,3)44(25-15-7-5-8-16-25,26-17-9-6-10-18-26)43-23-24-14-11-12-20-29(24)40-30-28(38-33(40)41)22-36-32(39-30)37-27-19-13-21-35-31(27)42-4/h5-10,13,15-19,21-22,24,29H,11-12,14,20,23H2,1-4H3,(H,38,41)(H,36,37,39)/t24-,29-/m1/s1
InChIKeyVPMRNWHBRODUFF-FUFSCUOVSA-N
XLogP5.57
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.82
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexane-1-carbonitrile
CID 90218239
4-N-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-N-(2-methoxy-3-pyridinyl)-5-nitropyrimidine-2,4-diamine
CID 140645004
2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one
CID 71062086
2-[(2-methoxy-3-pyridinyl)amino]-9-[(1S,2R)-2-methylcyclohexyl]-7-(2-trimethylsilylethoxymethyl)purin-8-one
CID 90218569
2-[(2-methoxy-3-pyridinyl)amino]-6-morpholin-4-yl-9-(oxan-4-yl)-7H-purin-8-one
CID 71062050
9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one
CID 156776406
N-cyclopentyl-2-methoxypyridin-3-amine
CID 43721756
2-N-(2-methoxy-3-pyridinyl)-4-N-[4-(methylsulfonylmethyl)cyclohexyl]pyrimidine-2,4,5-triamine
CID 71062992
9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
CID 71061374
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
tert-butyl-[(2,6-dimethoxycyclohexa-2,5-dien-1-yl)methoxy]-diphenylsilane
CID 603410
tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 90358944

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one?
The IUPAC name of 9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one (CID 90218331) is 9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one.
What is the SMILES notation for 9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one?
The canonical SMILES for 9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one is COc1ncccc1Nc1ncc2[nH]c(=O)n([C@@H]3CCCC[C@@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2n1.
What is the InChIKey of 9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one?
The InChIKey is VPMRNWHBRODUFF-FUFSCUOVSA-N. The full InChI is InChI=1S/C34H40N6O3Si/c1-34(2,3)44(25-15-7-5-8-16-25,26-17-9-6-10-18-26)43-23-24-14-11-12-20-29(24)40-30-28(38-33(40)41)22-36-32(39-30)37-27-19-13-21-35-31(27)42-4/h5-10,13,15-19,21-22,24,29H,11-12,14,20,23H2,1-4H3,(H,38,41)(H,36,37,39)/t24-,29-/m1/s1.
What are the key properties of 9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one?
9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one has a molecular weight of 608.82 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one is sourced from PubChem (CID 90218331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).