5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde

C31H51N3O4SSi2 — CID 154404443

IUPAC5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde
SMILESCC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(C=O)cs2)C[C@@H]1CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H51N3O4SSi2/c1-20(2)41(21(3)4,22(5)6)38-27-14-25(13-24(27)17-37-40(10,11)31(7,8)9)34-30-26(15-32-19-33-30)29(36)28-12-23(16-35)18-39-28/h12,15-16,18-22,24-25,27H,13-14,17H2,1-11H3,(H,32,33,34)/t24-,25-,27+/m1/s1
InChIKeySAVKTNGZVLDXPI-SLQPCKNISA-N
MW618.01 g/mol
LogP8.35
Rot. Bonds13

About 5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde

5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde (PubChem CID 154404443) has the molecular formula C31H51N3O4SSi2 and a molecular weight of 618.01 g/mol. Its IUPAC name is 5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde.

Molecular Properties

Compound Name5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde
PubChem CID154404443
Molecular FormulaC31H51N3O4SSi2
Molecular Weight618.01 g/mol
Exact Mass617.31
IUPAC Name5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde
SMILESCC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(C=O)cs2)C[C@@H]1CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H51N3O4SSi2/c1-20(2)41(21(3)4,22(5)6)38-27-14-25(13-24(27)17-37-40(10,11)31(7,8)9)34-30-26(15-32-19-33-30)29(36)28-12-23(16-35)18-39-28/h12,15-16,18-22,24-25,27H,13-14,17H2,1-11H3,(H,32,33,34)/t24-,25-,27+/m1/s1
InChIKeySAVKTNGZVLDXPI-SLQPCKNISA-N
XLogP8.35
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.01
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde?
The IUPAC name of 5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde (CID 154404443) is 5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde.
What is the SMILES notation for 5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde?
The canonical SMILES for 5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde is CC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(C=O)cs2)C[C@@H]1CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of 5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde?
The InChIKey is SAVKTNGZVLDXPI-SLQPCKNISA-N. The full InChI is InChI=1S/C31H51N3O4SSi2/c1-20(2)41(21(3)4,22(5)6)38-27-14-25(13-24(27)17-37-40(10,11)31(7,8)9)34-30-26(15-32-19-33-30)29(36)28-12-23(16-35)18-39-28/h12,15-16,18-22,24-25,27H,13-14,17H2,1-11H3,(H,32,33,34)/t24-,25-,27+/m1/s1.
What are the key properties of 5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde?
5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde has a molecular weight of 618.01 g/mol, XLogP of 8.35, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]thiophene-3-carbaldehyde is sourced from PubChem (CID 154404443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).