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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea

C58H58F14N12O6Si — CID 87253478

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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea
SMILESCC(C)(C)[Si](C)(C)OC(c1ccc(CN2CCN(C(=O)c3ccc(N(C(=O)Nc4ccncn4)N(C(=O)Nc4ccncn4)c4ccc(C(=O)N5CCN(Cc6ccc(C(O)(C(F)(F)F)C(F)(F)F)cc6)CC5)cc4F)c(F)c3)CC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C58H58F14N12O6Si/c1-52(2,3)91(4,5)90-54(57(67,68)69,58(70,71)72)41-14-8-37(9-15-41)33-80-24-28-82(29-25-80)49(86)39-11-17-45(43(60)31-39)84(51(88)78-47-19-21-74-35-76-47)83(50(87)77-46-18-20-73-34-75-46)44-16-10-38(30-42(44)59)48(85)81-26-22-79(23-27-81)32-36-6-12-40(13-7-36)53(89,55(61,62)63)56(64,65)66/h6-21,30-31,34-35,89H,22-29,32-33H2,1-5H3,(H,73,75,77,87)(H,74,76,78,88)
InChIKeyJUYKTVDNROHKPQ-UHFFFAOYSA-N
MW1313.24 g/mol
LogP11.81
Rot. Bonds14

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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea (PubChem CID 87253478) has the molecular formula C58H58F14N12O6Si and a molecular weight of 1313.24 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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea
PubChem CID87253478
Molecular FormulaC58H58F14N12O6Si
Molecular Weight1313.24 g/mol
Exact Mass1312.41
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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea
SMILESCC(C)(C)[Si](C)(C)OC(c1ccc(CN2CCN(C(=O)c3ccc(N(C(=O)Nc4ccncn4)N(C(=O)Nc4ccncn4)c4ccc(C(=O)N5CCN(Cc6ccc(C(O)(C(F)(F)F)C(F)(F)F)cc6)CC5)cc4F)c(F)c3)CC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C58H58F14N12O6Si/c1-52(2,3)91(4,5)90-54(57(67,68)69,58(70,71)72)41-14-8-37(9-15-41)33-80-24-28-82(29-25-80)49(86)39-11-17-45(43(60)31-39)84(51(88)78-47-19-21-74-35-76-47)83(50(87)77-46-18-20-73-34-75-46)44-16-10-38(30-42(44)59)48(85)81-26-22-79(23-27-81)32-36-6-12-40(13-7-36)53(89,55(61,62)63)56(64,65)66/h6-21,30-31,34-35,89H,22-29,32-33H2,1-5H3,(H,73,75,77,87)(H,74,76,78,88)
InChIKeyJUYKTVDNROHKPQ-UHFFFAOYSA-N
XLogP11.81
TPSA192.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.24
LogP ≤ 511.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea with MolForge

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Related Compounds

1-(2-Fluoro-4-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl)piperazine-1-carbonyl)phenyl)-3-(Pyrimidin-4-yl)urea
CID 44512394
1-(4-(4-(4-(2-(tert-Butyldimethylsilyloxy)-1,1,1,3,3,3-hexafluoropropan-2-yl)benzyl)piperazine-1-carbonyl)-2-fluorophenyl)-3-(pyridin-2-yl)urea
CID 59175837
1-[2-Fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]phenyl]-3-pyrimidin-4-ylurea
CID 59175880
1-[4-[4-[[4-(1,3-Difluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea
CID 70918079
1-(4-(4-(4-(2-(Tert-butyldimethylsilyloxy)-1,1,1,3,3,3-hexafluoropropan-2-yl)benzyl)-piperazine-1-carbonyl)-2-fluorophenyl)-3-(pyrimidin-4-yl)urea
CID 86638563
(4-Amino-3-fluorophenyl)-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazin-1-yl]methanone;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-pyridin-2-ylurea
CID 87253398
1-Butyl-1-[butyl-[[5-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-2-pyridinyl]carbamoyl]amino]-3-[5-(piperazine-1-carbonyl)-2-pyridinyl]urea
CID 87253403
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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyridin-2-ylcarbamoyl)anilino]-3-pyridin-2-ylurea
CID 87253483
(4-Amino-3,5-difluorophenyl)-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazin-1-yl]methanone;1-[2,6-difluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-4-ylurea
CID 87253516
5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid;5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 122456816
5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzamide;5-[[4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-N-methylanilino]pyrimidin-2-yl]amino]-2-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 122456821
1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]-N-(pyridin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea
CID 123988686

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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea (CID 87253478) 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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea is CC(C)(C)[Si](C)(C)OC(c1ccc(CN2CCN(C(=O)c3ccc(N(C(=O)Nc4ccncn4)N(C(=O)Nc4ccncn4)c4ccc(C(=O)N5CCN(Cc6ccc(C(O)(C(F)(F)F)C(F)(F)F)cc6)CC5)cc4F)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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea?
The InChIKey is JUYKTVDNROHKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58F14N12O6Si/c1-52(2,3)91(4,5)90-54(57(67,68)69,58(70,71)72)41-14-8-37(9-15-41)33-80-24-28-82(29-25-80)49(86)39-11-17-45(43(60)31-39)84(51(88)78-47-19-21-74-35-76-47)83(50(87)77-46-18-20-73-34-75-46)44-16-10-38(30-42(44)59)48(85)81-26-22-79(23-27-81)32-36-6-12-40(13-7-36)53(89,55(61,62)63)56(64,65)66/h6-21,30-31,34-35,89H,22-29,32-33H2,1-5H3,(H,73,75,77,87)(H,74,76,78,88).
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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea has a molecular weight of 1313.24 g/mol, XLogP of 11.81, 14 rotatable bonds, 3 hydrogen bond donors, and 12 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]-1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]-N-(pyrimidin-4-ylcarbamoyl)anilino]-3-pyrimidin-4-ylurea is sourced from PubChem (CID 87253478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).