1-[4-[4-[[4-(1,3-difluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea

C26H25F3N6O4 — CID 70918079

IUPAC1-[4-[4-[[4-(1,3-difluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea
SMILESO=C(Nc1ccncn1)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(CF)CF)cc3)C(=O)C2)cc1F
InChIInChI=1S/C26H25F3N6O4/c27-14-26(39,15-28)19-4-1-17(2-5-19)12-34-9-10-35(13-23(34)36)24(37)18-3-6-21(20(29)11-18)32-25(38)33-22-7-8-30-16-31-22/h1-8,11,16,39H,9-10,12-15H2,(H2,30,31,32,33,38)
InChIKeyDRBCTTNPEUPEIL-UHFFFAOYSA-N
MW542.52 g/mol
LogP2.87
Rot. Bonds8

About 1-[4-[4-[[4-(1,3-difluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea

1-[4-[4-[[4-(1,3-difluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea (PubChem CID 70918079) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is 1-[4-[4-[[4-(1,3-difluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea.

Molecular Properties

Compound Name1-[4-[4-[[4-(1,3-difluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea
PubChem CID70918079
Molecular FormulaC26H25F3N6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC Name1-[4-[4-[[4-(1,3-difluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea
SMILESO=C(Nc1ccncn1)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(CF)CF)cc3)C(=O)C2)cc1F
InChIInChI=1S/C26H25F3N6O4/c27-14-26(39,15-28)19-4-1-17(2-5-19)12-34-9-10-35(13-23(34)36)24(37)18-3-6-21(20(29)11-18)32-25(38)33-22-7-8-30-16-31-22/h1-8,11,16,39H,9-10,12-15H2,(H2,30,31,32,33,38)
InChIKeyDRBCTTNPEUPEIL-UHFFFAOYSA-N
XLogP2.87
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(1,3-difluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea?
The IUPAC name of 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) is 1-[4-[4-[[4-(1,3-difluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea.
What is the SMILES notation for 1-[4-[4-[[4-(1,3-difluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea?
The canonical SMILES for 1-[4-[4-[[4-(1,3-difluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea is O=C(Nc1ccncn1)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(CF)CF)cc3)C(=O)C2)cc1F.
What is the InChIKey of 1-[4-[4-[[4-(1,3-difluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea?
The InChIKey is DRBCTTNPEUPEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c27-14-26(39,15-28)19-4-1-17(2-5-19)12-34-9-10-35(13-23(34)36)24(37)18-3-6-21(20(29)11-18)32-25(38)33-22-7-8-30-16-31-22/h1-8,11,16,39H,9-10,12-15H2,(H2,30,31,32,33,38).
What are the key properties of 1-[4-[4-[[4-(1,3-difluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea?
1-[4-[4-[[4-(1,3-difluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea has a molecular weight of 542.52 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(1,3-difluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carbonyl]-2-fluorophenyl]-3-pyrimidin-4-ylurea is sourced from PubChem (CID 70918079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).