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

C20H21F4N7O2 — CID 44606131

IUPAC1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESO=C(NCCF)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1
InChIInChI=1S/C20H21F4N7O2/c21-5-6-25-19(32)27-14-3-1-13(2-4-14)16-28-17(30-7-9-33-10-8-30)15-11-26-31(18(15)29-16)12-20(22,23)24/h1-4,11H,5-10,12H2,(H2,25,27,32)
InChIKeyZAEPCTWTCFBKRF-UHFFFAOYSA-N
MW467.43 g/mol
LogP2.98
Rot. Bonds6

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

1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 44606131) has the molecular formula C20H21F4N7O2 and a molecular weight of 467.43 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID44606131
Molecular FormulaC20H21F4N7O2
Molecular Weight467.43 g/mol
Exact Mass467.17
IUPAC Name1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESO=C(NCCF)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1
InChIInChI=1S/C20H21F4N7O2/c21-5-6-25-19(32)27-14-3-1-13(2-4-14)16-28-17(30-7-9-33-10-8-30)15-11-26-31(18(15)29-16)12-20(22,23)24/h1-4,11H,5-10,12H2,(H2,25,27,32)
InChIKeyZAEPCTWTCFBKRF-UHFFFAOYSA-N
XLogP2.98
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-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-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 44606131) is 1-(2-fluoroethyl)-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-(2-fluoroethyl)-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-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is O=C(NCCF)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1.
What is the InChIKey of 1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is ZAEPCTWTCFBKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N7O2/c21-5-6-25-19(32)27-14-3-1-13(2-4-14)16-28-17(30-7-9-33-10-8-30)15-11-26-31(18(15)29-16)12-20(22,23)24/h1-4,11H,5-10,12H2,(H2,25,27,32).
What are the key properties of 1-(2-fluoroethyl)-3-[4-[4-morpholin-4-yl-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
1-(2-fluoroethyl)-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 467.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-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 44606131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).