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

C32H54ClN3O4SSi2 — CID 154404460

IUPAC[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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)O[Si](C)(C)C(C)(C)C)c(Cl)s2)C[C@@H]1CO)(C(C)C)C(C)C
InChIInChI=1S/C32H54ClN3O4SSi2/c1-19(2)43(20(3)4,21(5)6)40-27-14-24(13-23(27)17-37)36-31-26(16-34-18-35-31)29(38)28-15-25(30(33)41-28)22(7)39-42(11,12)32(8,9)10/h15-16,18-24,27,37H,13-14,17H2,1-12H3,(H,34,35,36)/t22-,23+,24+,27-/m0/s1
InChIKeyULDHKBZKUIBDEL-VNAWGFGGSA-N
MW668.49 g/mol
LogP9.25
Rot. Bonds13

About [4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone (PubChem CID 154404460) has the molecular formula C32H54ClN3O4SSi2 and a molecular weight of 668.49 g/mol. Its IUPAC name is [4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
PubChem CID154404460
Molecular FormulaC32H54ClN3O4SSi2
Molecular Weight668.49 g/mol
Exact Mass667.31
IUPAC Name[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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)O[Si](C)(C)C(C)(C)C)c(Cl)s2)C[C@@H]1CO)(C(C)C)C(C)C
InChIInChI=1S/C32H54ClN3O4SSi2/c1-19(2)43(20(3)4,21(5)6)40-27-14-24(13-23(27)17-37)36-31-26(16-34-18-35-31)29(38)28-15-25(30(33)41-28)22(7)39-42(11,12)32(8,9)10/h15-16,18-24,27,37H,13-14,17H2,1-12H3,(H,34,35,36)/t22-,23+,24+,27-/m0/s1
InChIKeyULDHKBZKUIBDEL-VNAWGFGGSA-N
XLogP9.25
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.49
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone (CID 154404460) is [4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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]oxyethyl]-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]oxyethyl]-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)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]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is ULDHKBZKUIBDEL-VNAWGFGGSA-N. The full InChI is InChI=1S/C32H54ClN3O4SSi2/c1-19(2)43(20(3)4,21(5)6)40-27-14-24(13-23(27)17-37)36-31-26(16-34-18-35-31)29(38)28-15-25(30(33)41-28)22(7)39-42(11,12)32(8,9)10/h15-16,18-24,27,37H,13-14,17H2,1-12H3,(H,34,35,36)/t22-,23+,24+,27-/m0/s1.
What are the key properties of [4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-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]oxyethyl]-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 668.49 g/mol, XLogP of 9.25, 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]oxyethyl]-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 154404460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).