1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea

C32H37F7N6O3Si — CID 86638563

IUPAC1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea
SMILESCC(C)(C)[Si](C)(C)OC(c1ccc(CN2CCN(C(=O)c3ccc(NC(=O)Nc4ccncn4)c(F)c3)CC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H37F7N6O3Si/c1-29(2,3)49(4,5)48-30(31(34,35)36,32(37,38)39)23-9-6-21(7-10-23)19-44-14-16-45(17-15-44)27(46)22-8-11-25(24(33)18-22)42-28(47)43-26-12-13-40-20-41-26/h6-13,18,20H,14-17,19H2,1-5H3,(H2,40,41,42,43,47)
InChIKeyWMCOLSLSOVCCCE-UHFFFAOYSA-N
MW714.76 g/mol
LogP7.56
Rot. Bonds8

About 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea

1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea (PubChem CID 86638563) has the molecular formula C32H37F7N6O3Si and a molecular weight of 714.76 g/mol. Its IUPAC name is 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea.

Molecular Properties

Compound Name1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea
PubChem CID86638563
Molecular FormulaC32H37F7N6O3Si
Molecular Weight714.76 g/mol
Exact Mass714.26
IUPAC Name1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea
SMILESCC(C)(C)[Si](C)(C)OC(c1ccc(CN2CCN(C(=O)c3ccc(NC(=O)Nc4ccncn4)c(F)c3)CC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H37F7N6O3Si/c1-29(2,3)49(4,5)48-30(31(34,35)36,32(37,38)39)23-9-6-21(7-10-23)19-44-14-16-45(17-15-44)27(46)22-8-11-25(24(33)18-22)42-28(47)43-26-12-13-40-20-41-26/h6-13,18,20H,14-17,19H2,1-5H3,(H2,40,41,42,43,47)
InChIKeyWMCOLSLSOVCCCE-UHFFFAOYSA-N
XLogP7.56
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.76
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea?
The IUPAC name of 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea (CID 86638563) is 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea.
What is the SMILES notation for 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea?
The canonical SMILES for 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea is CC(C)(C)[Si](C)(C)OC(c1ccc(CN2CCN(C(=O)c3ccc(NC(=O)Nc4ccncn4)c(F)c3)CC2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea?
The InChIKey is WMCOLSLSOVCCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F7N6O3Si/c1-29(2,3)49(4,5)48-30(31(34,35)36,32(37,38)39)23-9-6-21(7-10-23)19-44-14-16-45(17-15-44)27(46)22-8-11-25(24(33)18-22)42-28(47)43-26-12-13-40-20-41-26/h6-13,18,20H,14-17,19H2,1-5H3,(H2,40,41,42,43,47).
What are the key properties of 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea?
1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea has a molecular weight of 714.76 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea is sourced from PubChem (CID 86638563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).