1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

C28H29F4N7O2 — CID 10303457

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(CCN3CCOCC3)nc21
InChIInChI=1S/C28H29F4N7O2/c1-17(2)39-26-21(16-33-24(36-26)9-10-38-11-13-41-14-12-38)25(37-39)18-3-6-20(7-4-18)34-27(40)35-23-15-19(28(30,31)32)5-8-22(23)29/h3-8,15-17H,9-14H2,1-2H3,(H2,34,35,40)
InChIKeyZLNAACLUTOFQHE-UHFFFAOYSA-N
MW571.58 g/mol
LogP5.75
Rot. Bonds7

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 10303457) has the molecular formula C28H29F4N7O2 and a molecular weight of 571.58 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
PubChem CID10303457
Molecular FormulaC28H29F4N7O2
Molecular Weight571.58 g/mol
Exact Mass571.23
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(CCN3CCOCC3)nc21
InChIInChI=1S/C28H29F4N7O2/c1-17(2)39-26-21(16-33-24(36-26)9-10-38-11-13-41-14-12-38)25(37-39)18-3-6-20(7-4-18)34-27(40)35-23-15-19(28(30,31)32)5-8-22(23)29/h3-8,15-17H,9-14H2,1-2H3,(H2,34,35,40)
InChIKeyZLNAACLUTOFQHE-UHFFFAOYSA-N
XLogP5.75
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea with MolForge

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Related Compounds

1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 10144754
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-pyridin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
CID 10187518
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
CID 10208932
1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 148671648
1-[4-[3-amino-7-(3-morpholin-4-ylpropoxy)-1H-indazol-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 66680715
1-[4-fluoro-3-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25015205
1-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 10209634
4-amino-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-(3-morpholin-4-ylpropyl)-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 70993541
1-(2,5-difluorophenyl)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 2810757
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]urea
CID 51029973
6-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1,2-oxazol-3-yl]-N-(2-morpholin-4-ylethyl)-1H-pyrazolo[5,4-b]pyridine-4-carboxamide
CID 59766649
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25014776

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 10303457) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is CC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(CCN3CCOCC3)nc21.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The InChIKey is ZLNAACLUTOFQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N7O2/c1-17(2)39-26-21(16-33-24(36-26)9-10-38-11-13-41-14-12-38)25(37-39)18-3-6-20(7-4-18)34-27(40)35-23-15-19(28(30,31)32)5-8-22(23)29/h3-8,15-17H,9-14H2,1-2H3,(H2,34,35,40).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 571.58 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-(2-morpholin-4-ylethyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 10303457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).