1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C19H13F3N6OS — CID 118489471

IUPAC1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Sc2ncnc3[nH]ncc23)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13F3N6OS/c20-19(21,22)11-1-3-12(4-2-11)26-18(29)27-13-5-7-14(8-6-13)30-17-15-9-25-28-16(15)23-10-24-17/h1-10H,(H2,26,27,29)(H,23,24,25,28)
InChIKeyWOILWNKXHFLADX-UHFFFAOYSA-N
MW430.42 g/mol
LogP5.17
Rot. Bonds4

About 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 118489471) has the molecular formula C19H13F3N6OS and a molecular weight of 430.42 g/mol. Its IUPAC name is 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID118489471
Molecular FormulaC19H13F3N6OS
Molecular Weight430.42 g/mol
Exact Mass430.08
IUPAC Name1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Sc2ncnc3[nH]ncc23)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13F3N6OS/c20-19(21,22)11-1-3-12(4-2-11)26-18(29)27-13-5-7-14(8-6-13)30-17-15-9-25-28-16(15)23-10-24-17/h1-10H,(H2,26,27,29)(H,23,24,25,28)
InChIKeyWOILWNKXHFLADX-UHFFFAOYSA-N
XLogP5.17
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 118489471) is 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Sc2ncnc3[nH]ncc23)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is WOILWNKXHFLADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6OS/c20-19(21,22)11-1-3-12(4-2-11)26-18(29)27-13-5-7-14(8-6-13)30-17-15-9-25-28-16(15)23-10-24-17/h1-10H,(H2,26,27,29)(H,23,24,25,28).
What are the key properties of 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 430.42 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118489471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).