7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C41H50N4O2Si — CID 134944488

IUPAC7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)O[C@H]1C[C@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H50N4O2Si/c1-40(2,3)47-37-26-31(45-24-23-35-38(42-28-43-39(35)45)44-36-22-21-29-15-13-14-20-34(29)36)25-30(37)27-46-48(41(4,5)6,32-16-9-7-10-17-32)33-18-11-8-12-19-33/h7-20,23-24,28,30-31,36-37H,21-22,25-27H2,1-6H3,(H,42,43,44)/t30-,31+,36-,37-/m0/s1
InChIKeySCQVHWSNTUDUBG-CQMORRCISA-N
MW658.96 g/mol
LogP8.24
Rot. Bonds9

About 7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134944488) has the molecular formula C41H50N4O2Si and a molecular weight of 658.96 g/mol. Its IUPAC name is 7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134944488
Molecular FormulaC41H50N4O2Si
Molecular Weight658.96 g/mol
Exact Mass658.37
IUPAC Name7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)O[C@H]1C[C@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C41H50N4O2Si/c1-40(2,3)47-37-26-31(45-24-23-35-38(42-28-43-39(35)45)44-36-22-21-29-15-13-14-20-34(29)36)25-30(37)27-46-48(41(4,5)6,32-16-9-7-10-17-32)33-18-11-8-12-19-33/h7-20,23-24,28,30-31,36-37H,21-22,25-27H2,1-6H3,(H,42,43,44)/t30-,31+,36-,37-/m0/s1
InChIKeySCQVHWSNTUDUBG-CQMORRCISA-N
XLogP8.24
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.96
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 134944488) is 7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)O[C@H]1C[C@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SCQVHWSNTUDUBG-CQMORRCISA-N. The full InChI is InChI=1S/C41H50N4O2Si/c1-40(2,3)47-37-26-31(45-24-23-35-38(42-28-43-39(35)45)44-36-22-21-29-15-13-14-20-34(29)36)25-30(37)27-46-48(41(4,5)6,32-16-9-7-10-17-32)33-18-11-8-12-19-33/h7-20,23-24,28,30-31,36-37H,21-22,25-27H2,1-6H3,(H,42,43,44)/t30-,31+,36-,37-/m0/s1.
What are the key properties of 7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 658.96 g/mol, XLogP of 8.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134944488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).