[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone

C36H56ClN3O4SSi2 — CID 154404470

IUPAC[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESCC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@H](C#CC3CC3)O[Si](C)(C)C(C)(C)C)c(Cl)s2)C[C@@H]1CO)(C(C)C)C(C)C
InChIInChI=1S/C36H56ClN3O4SSi2/c1-22(2)47(23(3)4,24(5)6)44-31-17-27(16-26(31)20-41)40-35-29(19-38-21-39-35)33(42)32-18-28(34(37)45-32)30(15-14-25-12-13-25)43-46(10,11)36(7,8)9/h18-19,21-27,30-31,41H,12-13,16-17,20H2,1-11H3,(H,38,39,40)/t26-,27-,30+,31+/m1/s1
InChIKeyITMGEDQEFRBLFE-MLHYWSLVSA-N
MW718.55 g/mol
LogP9.64
Rot. Bonds13

About [4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone

[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone (PubChem CID 154404470) has the molecular formula C36H56ClN3O4SSi2 and a molecular weight of 718.55 g/mol. Its IUPAC name is [4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
PubChem CID154404470
Molecular FormulaC36H56ClN3O4SSi2
Molecular Weight718.55 g/mol
Exact Mass717.32
IUPAC Name[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESCC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@H](C#CC3CC3)O[Si](C)(C)C(C)(C)C)c(Cl)s2)C[C@@H]1CO)(C(C)C)C(C)C
InChIInChI=1S/C36H56ClN3O4SSi2/c1-22(2)47(23(3)4,24(5)6)44-31-17-27(16-26(31)20-41)40-35-29(19-38-21-39-35)33(42)32-18-28(34(37)45-32)30(15-14-25-12-13-25)43-46(10,11)36(7,8)9/h18-19,21-27,30-31,41H,12-13,16-17,20H2,1-11H3,(H,38,39,40)/t26-,27-,30+,31+/m1/s1
InChIKeyITMGEDQEFRBLFE-MLHYWSLVSA-N
XLogP9.64
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.55
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of [4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone (CID 154404470) is [4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone is CC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@H](C#CC3CC3)O[Si](C)(C)C(C)(C)C)c(Cl)s2)C[C@@H]1CO)(C(C)C)C(C)C.
What is the InChIKey of [4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is ITMGEDQEFRBLFE-MLHYWSLVSA-N. The full InChI is InChI=1S/C36H56ClN3O4SSi2/c1-22(2)47(23(3)4,24(5)6)44-31-17-27(16-26(31)20-41)40-35-29(19-38-21-39-35)33(42)32-18-28(34(37)45-32)30(15-14-25-12-13-25)43-46(10,11)36(7,8)9/h18-19,21-27,30-31,41H,12-13,16-17,20H2,1-11H3,(H,38,39,40)/t26-,27-,30+,31+/m1/s1.
What are the key properties of [4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?
[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 718.55 g/mol, XLogP of 9.64, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 154404470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).