N-[7-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutoxy]ethyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

C25H35FN4O3Si — CID 71229459

IUPACN-[7-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutoxy]ethyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESCC(F)[C@@H](COC(C)n1ccc2c(NC(=O)c3ccccc3)ncnc21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H35FN4O3Si/c1-17(26)21(33-34(6,7)25(3,4)5)15-32-18(2)30-14-13-20-22(27-16-28-23(20)30)29-24(31)19-11-9-8-10-12-19/h8-14,16-18,21H,15H2,1-7H3,(H,27,28,29,31)/t17?,18?,21-/m1/s1
InChIKeyNDASJRRCIXJWHX-WIXQSORDSA-N
MW486.66 g/mol
LogP5.97
Rot. Bonds9

About N-[7-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutoxy]ethyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

N-[7-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutoxy]ethyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (PubChem CID 71229459) has the molecular formula C25H35FN4O3Si and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[7-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutoxy]ethyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[7-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutoxy]ethyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
PubChem CID71229459
Molecular FormulaC25H35FN4O3Si
Molecular Weight486.66 g/mol
Exact Mass486.25
IUPAC NameN-[7-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutoxy]ethyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESCC(F)[C@@H](COC(C)n1ccc2c(NC(=O)c3ccccc3)ncnc21)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H35FN4O3Si/c1-17(26)21(33-34(6,7)25(3,4)5)15-32-18(2)30-14-13-20-22(27-16-28-23(20)30)29-24(31)19-11-9-8-10-12-19/h8-14,16-18,21H,15H2,1-7H3,(H,27,28,29,31)/t17?,18?,21-/m1/s1
InChIKeyNDASJRRCIXJWHX-WIXQSORDSA-N
XLogP5.97
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[7-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutoxy]ethyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[7-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutoxy]ethyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (CID 71229459) is N-[7-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutoxy]ethyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[7-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutoxy]ethyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[7-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutoxy]ethyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is CC(F)[C@@H](COC(C)n1ccc2c(NC(=O)c3ccccc3)ncnc21)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[7-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutoxy]ethyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The InChIKey is NDASJRRCIXJWHX-WIXQSORDSA-N. The full InChI is InChI=1S/C25H35FN4O3Si/c1-17(26)21(33-34(6,7)25(3,4)5)15-32-18(2)30-14-13-20-22(27-16-28-23(20)30)29-24(31)19-11-9-8-10-12-19/h8-14,16-18,21H,15H2,1-7H3,(H,27,28,29,31)/t17?,18?,21-/m1/s1.
What are the key properties of N-[7-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutoxy]ethyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
N-[7-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutoxy]ethyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 486.66 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-fluorobutoxy]ethyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 71229459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).