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

C25H38FN5O5Si — CID 140753691

IUPACtert-butyl 3-[4-[[(1R,2R,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluoro-3-hydroxycyclopentyl]amino]pyrimidine-5-carbonyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2F)n1
InChIInChI=1S/C25H38FN5O5Si/c1-24(2,3)36-23(34)31-10-9-17(30-31)21(33)16-12-27-14-28-22(16)29-18-11-15(20(32)19(18)26)13-35-37(7,8)25(4,5)6/h9-10,12,14-15,18-20,32H,11,13H2,1-8H3,(H,27,28,29)/t15-,18-,19-,20-/m1/s1
InChIKeySMLUKVFJDYBXIW-HUYLIWGRSA-N
MW535.69 g/mol
LogP4.21
Rot. Bonds7

About 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

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 (PubChem CID 140753691) has the molecular formula C25H38FN5O5Si and a molecular weight of 535.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 3-[4-[[(1R,2R,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluoro-3-hydroxycyclopentyl]amino]pyrimidine-5-carbonyl]pyrazole-1-carboxylate
PubChem CID140753691
Molecular FormulaC25H38FN5O5Si
Molecular Weight535.69 g/mol
Exact Mass535.26
IUPAC Nametert-butyl 3-[4-[[(1R,2R,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluoro-3-hydroxycyclopentyl]amino]pyrimidine-5-carbonyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2F)n1
InChIInChI=1S/C25H38FN5O5Si/c1-24(2,3)36-23(34)31-10-9-17(30-31)21(33)16-12-27-14-28-22(16)29-18-11-15(20(32)19(18)26)13-35-37(7,8)25(4,5)6/h9-10,12,14-15,18-20,32H,11,13H2,1-8H3,(H,27,28,29)/t15-,18-,19-,20-/m1/s1
InChIKeySMLUKVFJDYBXIW-HUYLIWGRSA-N
XLogP4.21
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 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
[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-[[(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
[(1R,2R,3R,4R)-3-fluoro-2-hydroxy-4-[[5-[1-(4-methoxy-4-methylpent-2-ynyl)pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 151514052
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150843816
[(1R,2R)-2-hydroxy-3-[[5-(1-pent-3-yn-2-ylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 130179288
[1-[(3-bromophenyl)methyl]-5-fluoropyrrol-3-yl]-[4-[[2-fluoro-3-hydroxy-4-(2-hydroxyethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone
CID 123631477
[(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468713
[(1R,2R,3S,4R)-4-[[5-[1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate
CID 150552515
[(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate
CID 130296300
[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
[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)n1ccc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2F)n1.
What is the InChIKey of 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?
The InChIKey is SMLUKVFJDYBXIW-HUYLIWGRSA-N. The full InChI is InChI=1S/C25H38FN5O5Si/c1-24(2,3)36-23(34)31-10-9-17(30-31)21(33)16-12-27-14-28-22(16)29-18-11-15(20(32)19(18)26)13-35-37(7,8)25(4,5)6/h9-10,12,14-15,18-20,32H,11,13H2,1-8H3,(H,27,28,29)/t15-,18-,19-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 535.69 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140753691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).