1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C29H31F3N8O3 — CID 76529980

IUPAC1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4CC5CC4CO5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1
InChIInChI=1S/C29H31F3N8O3/c1-38(2)11-12-42-22-9-7-20(8-10-22)35-28(41)34-19-5-3-18(4-6-19)25-36-26(39-15-23-13-21(39)16-43-23)24-14-33-40(27(24)37-25)17-29(30,31)32/h3-10,14,21,23H,11-13,15-17H2,1-2H3,(H2,34,35,41)
InChIKeyHHCQHURHROVRJS-UHFFFAOYSA-N
MW596.61 g/mol
LogP4.62
Rot. Bonds9

About 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 76529980) has the molecular formula C29H31F3N8O3 and a molecular weight of 596.61 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID76529980
Molecular FormulaC29H31F3N8O3
Molecular Weight596.61 g/mol
Exact Mass596.25
IUPAC Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4CC5CC4CO5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1
InChIInChI=1S/C29H31F3N8O3/c1-38(2)11-12-42-22-9-7-20(8-10-22)35-28(41)34-19-5-3-18(4-6-19)25-36-26(39-15-23-13-21(39)16-43-23)24-14-33-40(27(24)37-25)17-29(30,31)32/h3-10,14,21,23H,11-13,15-17H2,1-2H3,(H2,34,35,41)
InChIKeyHHCQHURHROVRJS-UHFFFAOYSA-N
XLogP4.62
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.61
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea with MolForge

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Related Compounds

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1-(2-(furan-2-yl)-8-phenethyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-(4-methoxyphenyl)urea
CID 10791347
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(4-(2-(dimethylamino)ethoxy)phenyl)urea
CID 45488034
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(6-(2-morpholinoethoxy)pyridin-3-yl)urea
CID 45488071
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1-[4-(Furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 10994317
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CID 11733601
N3-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N6-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 25154877
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1-(2-(furan-2-yl)-8-(3-phenylpropyl)-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-(4-methoxyphenyl)urea
CID 10505816

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 76529980) is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4CC5CC4CO5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is HHCQHURHROVRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O3/c1-38(2)11-12-42-22-9-7-20(8-10-22)35-28(41)34-19-5-3-18(4-6-19)25-36-26(39-15-23-13-21(39)16-43-23)24-14-33-40(27(24)37-25)17-29(30,31)32/h3-10,14,21,23H,11-13,15-17H2,1-2H3,(H2,34,35,41).
What are the key properties of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 596.61 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 76529980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).