[3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate

C28H28F3N7O3 — CID 90694310

IUPAC[3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
SMILESCN(C)c1cccc(OC(=O)Nc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CC(F)(F)F)c4n3)cc2)c1
InChIInChI=1S/C28H28F3N7O3/c1-36(2)19-4-3-5-20(12-19)41-27(39)33-18-8-6-17(7-9-18)24-34-25(37-14-21-10-11-22(15-37)40-21)23-13-32-38(26(23)35-24)16-28(29,30)31/h3-9,12-13,21-22H,10-11,14-16H2,1-2H3,(H,33,39)
InChIKeyOUOHHCCUVWTREN-UHFFFAOYSA-N
MW567.57 g/mol
LogP5.10
Rot. Bonds6

About [3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate

[3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 90694310) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is [3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

Compound Name[3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
PubChem CID90694310
Molecular FormulaC28H28F3N7O3
Molecular Weight567.57 g/mol
Exact Mass567.22
IUPAC Name[3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
SMILESCN(C)c1cccc(OC(=O)Nc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CC(F)(F)F)c4n3)cc2)c1
InChIInChI=1S/C28H28F3N7O3/c1-36(2)19-4-3-5-20(12-19)41-27(39)33-18-8-6-17(7-9-18)24-34-25(37-14-21-10-11-22(15-37)40-21)23-13-32-38(26(23)35-24)16-28(29,30)31/h3-9,12-13,21-22H,10-11,14-16H2,1-2H3,(H,33,39)
InChIKeyOUOHHCCUVWTREN-UHFFFAOYSA-N
XLogP5.10
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methoxyphenyl)-1-methyl-6-morpholino-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456450
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-(4-(hydroxymethyl)phenyl)urea
CID 45488052
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
N-{4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenyl}acetamide
CID 91461367
(2-{4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenoxy}ethyl)dimethylamine
CID 91574694
N-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 661236
N-[(E)-(4-aminophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604946
N-[(E)-[4-[2-(dimethylamino)ethoxy]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604951
N-[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]acetamide
CID 9604955
3-(dimethylamino)-N-[4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenyl]propanamide
CID 9604957
N-(3-methoxyphenyl)-1-methyl-6-(piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16801460

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?
The IUPAC name of [3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (CID 90694310) is [3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.
What is the SMILES notation for [3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?
The canonical SMILES for [3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is CN(C)c1cccc(OC(=O)Nc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CC(F)(F)F)c4n3)cc2)c1.
What is the InChIKey of [3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?
The InChIKey is OUOHHCCUVWTREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3/c1-36(2)19-4-3-5-20(12-19)41-27(39)33-18-8-6-17(7-9-18)24-34-25(37-14-21-10-11-22(15-37)40-21)23-13-32-38(26(23)35-24)16-28(29,30)31/h3-9,12-13,21-22H,10-11,14-16H2,1-2H3,(H,33,39).
What are the key properties of [3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?
[3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 567.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)phenyl] N-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 90694310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).