N-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

C26H36F3N5O5Si — CID 11706940

IUPACN-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESC=CCO[C@H]1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(OC)nc(N)nc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H36F3N5O5Si/c1-8-12-37-17-13-19(39-18(17)15-38-40(6,7)25(2,3)4)34-14-16(10-9-11-31-23(35)26(27,28)29)20-21(34)32-24(30)33-22(20)36-5/h8,14,17-19H,1,11-13,15H2,2-7H3,(H,31,35)(H2,30,32,33)/t17-,18+,19+/m0/s1
InChIKeyIZXZHFRNRBMZJW-IPMKNSEASA-N
MW583.68 g/mol
LogP3.93
Rot. Bonds9

About N-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

N-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 11706940) has the molecular formula C26H36F3N5O5Si and a molecular weight of 583.68 g/mol. Its IUPAC name is N-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
PubChem CID11706940
Molecular FormulaC26H36F3N5O5Si
Molecular Weight583.68 g/mol
Exact Mass583.24
IUPAC NameN-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESC=CCO[C@H]1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(OC)nc(N)nc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H36F3N5O5Si/c1-8-12-37-17-13-19(39-18(17)15-38-40(6,7)25(2,3)4)34-14-16(10-9-11-31-23(35)26(27,28)29)20-21(34)32-24(30)33-22(20)36-5/h8,14,17-19H,1,11-13,15H2,2-7H3,(H,31,35)(H2,30,32,33)/t17-,18+,19+/m0/s1
InChIKeyIZXZHFRNRBMZJW-IPMKNSEASA-N
XLogP3.93
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.68
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 11706940) is N-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is C=CCO[C@H]1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(OC)nc(N)nc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The InChIKey is IZXZHFRNRBMZJW-IPMKNSEASA-N. The full InChI is InChI=1S/C26H36F3N5O5Si/c1-8-12-37-17-13-19(39-18(17)15-38-40(6,7)25(2,3)4)34-14-16(10-9-11-31-23(35)26(27,28)29)20-21(34)32-24(30)33-22(20)36-5/h8,14,17-19H,1,11-13,15H2,2-7H3,(H,31,35)(H2,30,32,33)/t17-,18+,19+/m0/s1.
What are the key properties of N-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
N-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 583.68 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-7-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11706940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).