[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea

C21H23F3N6O2 — CID 71270848

IUPAC[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea
SMILESCc1nn2c(NC(N)=O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C21H23F3N6O2/c1-12-14(4-3-5-16(12)21(22,23)24)10-15-13(2)28-30-18(27-20(25)31)11-17(26-19(15)30)29-6-8-32-9-7-29/h3-5,11H,6-10H2,1-2H3,(H3,25,27,31)
InChIKeyVIEGYIWZNHQHQH-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.28
Rot. Bonds4

About [2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea

[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea (PubChem CID 71270848) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is [2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea
PubChem CID71270848
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea
SMILESCc1nn2c(NC(N)=O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C21H23F3N6O2/c1-12-14(4-3-5-16(12)21(22,23)24)10-15-13(2)28-30-18(27-20(25)31)11-17(26-19(15)30)29-6-8-32-9-7-29/h3-5,11H,6-10H2,1-2H3,(H3,25,27,31)
InChIKeyVIEGYIWZNHQHQH-UHFFFAOYSA-N
XLogP3.28
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea?
The IUPAC name of [2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea (CID 71270848) is [2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea.
What is the SMILES notation for [2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea?
The canonical SMILES for [2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea is Cc1nn2c(NC(N)=O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C.
What is the InChIKey of [2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea?
The InChIKey is VIEGYIWZNHQHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-12-14(4-3-5-16(12)21(22,23)24)10-15-13(2)28-30-18(27-20(25)31)11-17(26-19(15)30)29-6-8-32-9-7-29/h3-5,11H,6-10H2,1-2H3,(H3,25,27,31).
What are the key properties of [2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea?
[2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea has a molecular weight of 448.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]urea is sourced from PubChem (CID 71270848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).