1-methyl-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C19H20F3N7O2 — CID 44606304

IUPAC1-methyl-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1
InChIInChI=1S/C19H20F3N7O2/c1-23-18(30)25-13-4-2-12(3-5-13)15-26-16(28-6-8-31-9-7-28)14-10-24-29(17(14)27-15)11-19(20,21)22/h2-5,10H,6-9,11H2,1H3,(H2,23,25,30)
InChIKeyVPYQLUBFHONSEW-UHFFFAOYSA-N
MW435.41 g/mol
LogP2.64
Rot. Bonds4

About 1-methyl-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-methyl-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 44606304) has the molecular formula C19H20F3N7O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID44606304
Molecular FormulaC19H20F3N7O2
Molecular Weight435.41 g/mol
Exact Mass435.16
IUPAC Name1-methyl-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1
InChIInChI=1S/C19H20F3N7O2/c1-23-18(30)25-13-4-2-12(3-5-13)15-26-16(28-6-8-31-9-7-28)14-10-24-29(17(14)27-15)11-19(20,21)22/h2-5,10H,6-9,11H2,1H3,(H2,23,25,30)
InChIKeyVPYQLUBFHONSEW-UHFFFAOYSA-N
XLogP2.64
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 44606304) is 1-methyl-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1.
What is the InChIKey of 1-methyl-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is VPYQLUBFHONSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O2/c1-23-18(30)25-13-4-2-12(3-5-13)15-26-16(28-6-8-31-9-7-28)14-10-24-29(17(14)27-15)11-19(20,21)22/h2-5,10H,6-9,11H2,1H3,(H2,23,25,30).
What are the key properties of 1-methyl-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
1-methyl-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 435.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 44606304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).