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

C19H13F3N6O2 — CID 71575322

IUPAC1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C19H13F3N6O2/c20-19(21,22)11-4-6-12(7-5-11)26-18(29)27-13-2-1-3-14(8-13)30-17-15-9-25-28-16(15)23-10-24-17/h1-10H,(H2,26,27,29)(H,23,24,25,28)
InChIKeyDUAXMDPWOSWFOO-UHFFFAOYSA-N
MW414.35 g/mol
LogP4.81
Rot. Bonds4

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

1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 71575322) has the molecular formula C19H13F3N6O2 and a molecular weight of 414.35 g/mol. Its IUPAC name is 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID71575322
Molecular FormulaC19H13F3N6O2
Molecular Weight414.35 g/mol
Exact Mass414.11
IUPAC Name1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C19H13F3N6O2/c20-19(21,22)11-4-6-12(7-5-11)26-18(29)27-13-2-1-3-14(8-13)30-17-15-9-25-28-16(15)23-10-24-17/h1-10H,(H2,26,27,29)(H,23,24,25,28)
InChIKeyDUAXMDPWOSWFOO-UHFFFAOYSA-N
XLogP4.81
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 16061468
CID 16061468
CID 9604943
CID 9604943
CID 53239950
CID 53239950
CID 71575642
CID 71575642
CID 11785059
CID 11785059
CID 57339840
CID 57339840
CID 91895683
CID 91895683
CID 91895689
CID 91895689
CID 91895690
CID 91895690
CID 91895691
CID 91895691
CID 91895692
CID 91895692
CID 91068408
CID 91068408

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 71575322) is 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2ncnc3[nH]ncc23)c1.
What is the InChIKey of 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is DUAXMDPWOSWFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O2/c20-19(21,22)11-4-6-12(7-5-11)26-18(29)27-13-2-1-3-14(8-13)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-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 414.35 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71575322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).