[4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone

C23H35N5O4Si — CID 140753718

IUPAC[4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone
SMILESCC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](Nc3ncncc3C(=O)c3ccn[nH]3)[C@@H]2O1
InChIInChI=1S/C23H35N5O4Si/c1-22(2,3)33(6,7)30-12-14-10-17(20-19(14)31-23(4,5)32-20)27-21-15(11-24-13-25-21)18(29)16-8-9-26-28-16/h8-9,11,13-14,17,19-20H,10,12H2,1-7H3,(H,26,28)(H,24,25,27)/t14-,17-,19-,20+/m1/s1
InChIKeyGPQSXLYJYZQORQ-JRJVTICQSA-N
MW473.65 g/mol
LogP3.77
Rot. Bonds7

About [4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone

[4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 140753718) has the molecular formula C23H35N5O4Si and a molecular weight of 473.65 g/mol. Its IUPAC name is [4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID140753718
Molecular FormulaC23H35N5O4Si
Molecular Weight473.65 g/mol
Exact Mass473.25
IUPAC Name[4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone
SMILESCC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](Nc3ncncc3C(=O)c3ccn[nH]3)[C@@H]2O1
InChIInChI=1S/C23H35N5O4Si/c1-22(2,3)33(6,7)30-12-14-10-17(20-19(14)31-23(4,5)32-20)27-21-15(11-24-13-25-21)18(29)16-8-9-26-28-16/h8-9,11,13-14,17,19-20H,10,12H2,1-7H3,(H,26,28)(H,24,25,27)/t14-,17-,19-,20+/m1/s1
InChIKeyGPQSXLYJYZQORQ-JRJVTICQSA-N
XLogP3.77
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.65
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone with MolForge

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Related Compounds

2-[3-[4-[[(1R,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl]amino]pyrimidine-5-carbonyl]pyrazol-1-yl]acetic acid
CID 154502063
tert-butyl 3-[4-[[(1R,2R,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluoro-3-hydroxycyclopentyl]amino]pyrimidine-5-carbonyl]pyrazole-1-carboxylate
CID 140753691
N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide
CID 118647944
(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-deuterio-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol
CID 10402747
[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone
CID 154404434
9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine
CID 22297996
5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde
CID 154404443
[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-(2-phenylethyl)thiophen-2-yl]methanone
CID 131745526
[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 140776531
[(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane
CID 158060223
[1-[(3-bromophenyl)methyl]pyrazol-3-yl]-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 129320033
[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-(2,3-dihydrofuran-5-yl)furan-2-yl]methanone
CID 131745486

Frequently Asked Questions

What is the IUPAC name of [4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone (CID 140753718) is [4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone is CC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](Nc3ncncc3C(=O)c3ccn[nH]3)[C@@H]2O1.
What is the InChIKey of [4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is GPQSXLYJYZQORQ-JRJVTICQSA-N. The full InChI is InChI=1S/C23H35N5O4Si/c1-22(2,3)33(6,7)30-12-14-10-17(20-19(14)31-23(4,5)32-20)27-21-15(11-24-13-25-21)18(29)16-8-9-26-28-16/h8-9,11,13-14,17,19-20H,10,12H2,1-7H3,(H,26,28)(H,24,25,27)/t14-,17-,19-,20+/m1/s1.
What are the key properties of [4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone?
[4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 473.65 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidin-5-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 140753718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).