tert-butyl N-[(3R)-1-[2-amino-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-(2,5-dimethylpyrrol-1-yl)-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;hydroxylamine;hydrochloride

C52H86ClF2N15O7Si2 — CID 159122853

IUPACtert-butyl N-[(3R)-1-[2-amino-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-(2,5-dimethylpyrrol-1-yl)-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;hydroxylamine;hydrochloride
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(-c3c(F)cnn3COCC[Si](C)(C)C)nc(N)n2)C1.Cc1ccc(C)n1-c1nc(-c2c(F)cnn2COCC[Si](C)(C)C)cc(N2CC[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1.Cl.NO
InChIInChI=1S/C29H44FN7O3Si.C23H38FN7O3Si.ClH.H3NO/c1-20-10-11-21(2)37(20)27-32-24(26-23(30)17-31-36(26)19-39-14-15-41(7,8)9)16-25(33-27)35-13-12-22(18-35)34(6)28(38)40-29(3,4)5;1-23(2,3)34-22(32)29(4)16-8-9-30(14-16)19-12-18(27-21(25)28-19)20-17(24)13-26-31(20)15-33-10-11-35(5,6)7;;1-2/h10-11,16-17,22H,12-15,18-19H2,1-9H3;12-13,16H,8-11,14-15H2,1-7H3,(H2,25,27,28);1H;2H,1H2/t22-;16-;;/m11../s1
InChIKeyLHRBFWFJXDKTDZ-FWMYHVGISA-N
MW1162.98 g/mol
LogP9.22
Rot. Bonds17

About tert-butyl N-[(3R)-1-[2-amino-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-(2,5-dimethylpyrrol-1-yl)-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;hydroxylamine;hydrochloride

tert-butyl N-[(3R)-1-[2-amino-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-(2,5-dimethylpyrrol-1-yl)-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;hydroxylamine;hydrochloride (PubChem CID 159122853) has the molecular formula C52H86ClF2N15O7Si2 and a molecular weight of 1162.98 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-amino-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-(2,5-dimethylpyrrol-1-yl)-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;hydroxylamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-amino-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-(2,5-dimethylpyrrol-1-yl)-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;hydroxylamine;hydrochloride
PubChem CID159122853
Molecular FormulaC52H86ClF2N15O7Si2
Molecular Weight1162.98 g/mol
Exact Mass1161.60
IUPAC Nametert-butyl N-[(3R)-1-[2-amino-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-(2,5-dimethylpyrrol-1-yl)-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;hydroxylamine;hydrochloride
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(-c3c(F)cnn3COCC[Si](C)(C)C)nc(N)n2)C1.Cc1ccc(C)n1-c1nc(-c2c(F)cnn2COCC[Si](C)(C)C)cc(N2CC[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1.Cl.NO
InChIInChI=1S/C29H44FN7O3Si.C23H38FN7O3Si.ClH.H3NO/c1-20-10-11-21(2)37(20)27-32-24(26-23(30)17-31-36(26)19-39-14-15-41(7,8)9)16-25(33-27)35-13-12-22(18-35)34(6)28(38)40-29(3,4)5;1-23(2,3)34-22(32)29(4)16-8-9-30(14-16)19-12-18(27-21(25)28-19)20-17(24)13-26-31(20)15-33-10-11-35(5,6)7;;1-2/h10-11,16-17,22H,12-15,18-19H2,1-9H3;12-13,16H,8-11,14-15H2,1-7H3,(H2,25,27,28);1H;2H,1H2/t22-;16-;;/m11../s1
InChIKeyLHRBFWFJXDKTDZ-FWMYHVGISA-N
XLogP9.22
TPSA248.42 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.98
LogP ≤ 59.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-amino-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-(2,5-dimethylpyrrol-1-yl)-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;hydroxylamine;hydrochloride?
The IUPAC name of tert-butyl N-[(3R)-1-[2-amino-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-(2,5-dimethylpyrrol-1-yl)-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;hydroxylamine;hydrochloride (CID 159122853) is tert-butyl N-[(3R)-1-[2-amino-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-(2,5-dimethylpyrrol-1-yl)-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;hydroxylamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-amino-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-(2,5-dimethylpyrrol-1-yl)-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;hydroxylamine;hydrochloride?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-amino-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-(2,5-dimethylpyrrol-1-yl)-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;hydroxylamine;hydrochloride is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(-c3c(F)cnn3COCC[Si](C)(C)C)nc(N)n2)C1.Cc1ccc(C)n1-c1nc(-c2c(F)cnn2COCC[Si](C)(C)C)cc(N2CC[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1.Cl.NO.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-amino-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-(2,5-dimethylpyrrol-1-yl)-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;hydroxylamine;hydrochloride?
The InChIKey is LHRBFWFJXDKTDZ-FWMYHVGISA-N. The full InChI is InChI=1S/C29H44FN7O3Si.C23H38FN7O3Si.ClH.H3NO/c1-20-10-11-21(2)37(20)27-32-24(26-23(30)17-31-36(26)19-39-14-15-41(7,8)9)16-25(33-27)35-13-12-22(18-35)34(6)28(38)40-29(3,4)5;1-23(2,3)34-22(32)29(4)16-8-9-30(14-16)19-12-18(27-21(25)28-19)20-17(24)13-26-31(20)15-33-10-11-35(5,6)7;;1-2/h10-11,16-17,22H,12-15,18-19H2,1-9H3;12-13,16H,8-11,14-15H2,1-7H3,(H2,25,27,28);1H;2H,1H2/t22-;16-;;/m11../s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-amino-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-(2,5-dimethylpyrrol-1-yl)-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;hydroxylamine;hydrochloride?
tert-butyl N-[(3R)-1-[2-amino-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-(2,5-dimethylpyrrol-1-yl)-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;hydroxylamine;hydrochloride has a molecular weight of 1162.98 g/mol, XLogP of 9.22, 17 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-amino-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;tert-butyl N-[(3R)-1-[2-(2,5-dimethylpyrrol-1-yl)-6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate;hydroxylamine;hydrochloride is sourced from PubChem (CID 159122853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).