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

C26H21F7N6O4 — CID 59175880

IUPAC1-[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
SMILESO=C(Nc1ccncn1)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)C(=O)C2)cc1F
InChIInChI=1S/C26H21F7N6O4/c27-18-11-16(3-6-19(18)36-23(42)37-20-7-8-34-14-35-20)22(41)39-10-9-38(21(40)13-39)12-15-1-4-17(5-2-15)24(43,25(28,29)30)26(31,32)33/h1-8,11,14,43H,9-10,12-13H2,(H2,34,35,36,37,42)
InChIKeyYMPIMFOIQYGILF-UHFFFAOYSA-N
MW614.48 g/mol
LogP4.06
Rot. Bonds6

About 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

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 (PubChem CID 59175880) has the molecular formula C26H21F7N6O4 and a molecular weight of 614.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID59175880
Molecular FormulaC26H21F7N6O4
Molecular Weight614.48 g/mol
Exact Mass614.15
IUPAC Name1-[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
SMILESO=C(Nc1ccncn1)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)C(=O)C2)cc1F
InChIInChI=1S/C26H21F7N6O4/c27-18-11-16(3-6-19(18)36-23(42)37-20-7-8-34-14-35-20)22(41)39-10-9-38(21(40)13-39)12-15-1-4-17(5-2-15)24(43,25(28,29)30)26(31,32)33/h1-8,11,14,43H,9-10,12-13H2,(H2,34,35,36,37,42)
InChIKeyYMPIMFOIQYGILF-UHFFFAOYSA-N
XLogP4.06
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.48
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11192346
4-[4-[8-[(3-Methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49849002
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11319072
N-(2-aminophenyl)-4-((4-(6-(2-hydroxypropan-2-yl)pyridin-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570855
6-Tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 137646841
4-[4-[5-[3-[[(2-Aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid;dihydrochloride
CID 137651583
4-[2-[4-(Dimethylcarbamoyl)anilino]pyrimidin-5-yl]benzoic acid
CID 145987956
4-[(6-Oxo-8-phenyl-5,7-dihydropteridin-2-yl)amino]benzoic acid
CID 44448340
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
CID 58073017
US10087188, Example 25
CID 121455658
4-[6-[[(2R)-1-[(3-fluoro-4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridinyl]benzoic acid
CID 172365211
Benzoic acid, 4-((2,3-dioxo-4-((4-(2-pyrimidinylamino)phenyl)methyl)-1-piperazinyl)methyl)-, methyl ester
CID 3060253

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccncn1)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)C(=O)C2)cc1F.
What is the InChIKey of 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?
The InChIKey is YMPIMFOIQYGILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F7N6O4/c27-18-11-16(3-6-19(18)36-23(42)37-20-7-8-34-14-35-20)22(41)39-10-9-38(21(40)13-39)12-15-1-4-17(5-2-15)24(43,25(28,29)30)26(31,32)33/h1-8,11,14,43H,9-10,12-13H2,(H2,34,35,36,37,42).
What are the key properties of 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?
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 has a molecular weight of 614.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59175880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).