[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone

C32H55N3O5Si2 — CID 154404434

IUPAC[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone
SMILESCC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@H](C)O)co2)C[C@@H]1CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C32H55N3O5Si2/c1-20(2)42(21(3)4,22(5)6)40-28-15-26(13-25(28)18-39-41(11,12)32(8,9)10)35-31-27(16-33-19-34-31)30(37)29-14-24(17-38-29)23(7)36/h14,16-17,19-23,25-26,28,36H,13,15,18H2,1-12H3,(H,33,34,35)/t23-,25+,26+,28-/m0/s1
InChIKeyAFUKBDSUWSMIBC-DTOIDXSMSA-N
MW617.98 g/mol
LogP8.13
Rot. Bonds13

About [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone

[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone (PubChem CID 154404434) has the molecular formula C32H55N3O5Si2 and a molecular weight of 617.98 g/mol. Its IUPAC name is [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone
PubChem CID154404434
Molecular FormulaC32H55N3O5Si2
Molecular Weight617.98 g/mol
Exact Mass617.37
IUPAC Name[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone
SMILESCC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@H](C)O)co2)C[C@@H]1CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C32H55N3O5Si2/c1-20(2)42(21(3)4,22(5)6)40-28-15-26(13-25(28)18-39-41(11,12)32(8,9)10)35-31-27(16-33-19-34-31)30(37)29-14-24(17-38-29)23(7)36/h14,16-17,19-23,25-26,28,36H,13,15,18H2,1-12H3,(H,33,34,35)/t23-,25+,26+,28-/m0/s1
InChIKeyAFUKBDSUWSMIBC-DTOIDXSMSA-N
XLogP8.13
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.98
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone?
The IUPAC name of [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone (CID 154404434) is [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone.
What is the SMILES notation for [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone?
The canonical SMILES for [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone is CC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@H](C)O)co2)C[C@@H]1CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone?
The InChIKey is AFUKBDSUWSMIBC-DTOIDXSMSA-N. The full InChI is InChI=1S/C32H55N3O5Si2/c1-20(2)42(21(3)4,22(5)6)40-28-15-26(13-25(28)18-39-41(11,12)32(8,9)10)35-31-27(16-33-19-34-31)30(37)29-14-24(17-38-29)23(7)36/h14,16-17,19-23,25-26,28,36H,13,15,18H2,1-12H3,(H,33,34,35)/t23-,25+,26+,28-/m0/s1.
What are the key properties of [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone?
[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone has a molecular weight of 617.98 g/mol, XLogP of 8.13, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone is sourced from PubChem (CID 154404434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).