(2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide

C33H40FN9O3Si — CID 174001197

IUPAC(2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide
SMILESCn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc5ccc(N6CCC6)nc5c4)C(O[Si](C)(C)C(C)(C)C)[C@@H]3F)c3ncnc(N)c23)n1
InChIInChI=1S/C33H40FN9O3Si/c1-33(2,3)47(5,6)46-27-26(34)32(43-17-21(22-12-15-41(4)40-22)25-29(35)36-18-37-30(25)43)45-28(27)31(44)38-20-10-8-19-9-11-24(39-23(19)16-20)42-13-7-14-42/h8-12,15-18,26-28,32H,7,13-14H2,1-6H3,(H,38,44)(H2,35,36,37)/t26-,27?,28-,32+/m0/s1
InChIKeySHJJQXRTJGSYHU-IQILZOHVSA-N
MW657.83 g/mol
LogP5.44
Rot. Bonds7

About (2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide

(2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide (PubChem CID 174001197) has the molecular formula C33H40FN9O3Si and a molecular weight of 657.83 g/mol. Its IUPAC name is (2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide
PubChem CID174001197
Molecular FormulaC33H40FN9O3Si
Molecular Weight657.83 g/mol
Exact Mass657.30
IUPAC Name(2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide
SMILESCn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc5ccc(N6CCC6)nc5c4)C(O[Si](C)(C)C(C)(C)C)[C@@H]3F)c3ncnc(N)c23)n1
InChIInChI=1S/C33H40FN9O3Si/c1-33(2,3)47(5,6)46-27-26(34)32(43-17-21(22-12-15-41(4)40-22)25-29(35)36-18-37-30(25)43)45-28(27)31(44)38-20-10-8-19-9-11-24(39-23(19)16-20)42-13-7-14-42/h8-12,15-18,26-28,32H,7,13-14H2,1-6H3,(H,38,44)(H2,35,36,37)/t26-,27?,28-,32+/m0/s1
InChIKeySHJJQXRTJGSYHU-IQILZOHVSA-N
XLogP5.44
TPSA138.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.83
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide?
The IUPAC name of (2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide (CID 174001197) is (2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide.
What is the SMILES notation for (2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide?
The canonical SMILES for (2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide is Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc5ccc(N6CCC6)nc5c4)C(O[Si](C)(C)C(C)(C)C)[C@@H]3F)c3ncnc(N)c23)n1.
What is the InChIKey of (2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide?
The InChIKey is SHJJQXRTJGSYHU-IQILZOHVSA-N. The full InChI is InChI=1S/C33H40FN9O3Si/c1-33(2,3)47(5,6)46-27-26(34)32(43-17-21(22-12-15-41(4)40-22)25-29(35)36-18-37-30(25)43)45-28(27)31(44)38-20-10-8-19-9-11-24(39-23(19)16-20)42-13-7-14-42/h8-12,15-18,26-28,32H,7,13-14H2,1-6H3,(H,38,44)(H2,35,36,37)/t26-,27?,28-,32+/m0/s1.
What are the key properties of (2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide?
(2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide has a molecular weight of 657.83 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(azetidin-1-yl)quinolin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxamide is sourced from PubChem (CID 174001197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).