[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] N-[(3-aminophenyl)methyl]carbamate

C27H26F3N7O3 — CID 90922908

IUPAC[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] N-[(3-aminophenyl)methyl]carbamate
SMILESNc1cccc(CNC(=O)Oc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CC(F)(F)F)c4n3)cc2)c1
InChIInChI=1S/C27H26F3N7O3/c28-27(29,30)15-37-25-22(12-33-37)24(36-13-20-8-9-21(14-36)39-20)34-23(35-25)17-4-6-19(7-5-17)40-26(38)32-11-16-2-1-3-18(31)10-16/h1-7,10,12,20-21H,8-9,11,13-15,31H2,(H,32,38)
InChIKeyDXHJZKIAYKTSPJ-UHFFFAOYSA-N
MW553.55 g/mol
LogP4.29
Rot. Bonds6

About [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] N-[(3-aminophenyl)methyl]carbamate

[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] N-[(3-aminophenyl)methyl]carbamate (PubChem CID 90922908) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is [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] N-[(3-aminophenyl)methyl]carbamate.

Molecular Properties

Compound Name[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] N-[(3-aminophenyl)methyl]carbamate
PubChem CID90922908
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC Name[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] N-[(3-aminophenyl)methyl]carbamate
SMILESNc1cccc(CNC(=O)Oc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CC(F)(F)F)c4n3)cc2)c1
InChIInChI=1S/C27H26F3N7O3/c28-27(29,30)15-37-25-22(12-33-37)24(36-13-20-8-9-21(14-36)39-20)34-23(35-25)17-4-6-19(7-5-17)40-26(38)32-11-16-2-1-3-18(31)10-16/h1-7,10,12,20-21H,8-9,11,13-15,31H2,(H,32,38)
InChIKeyDXHJZKIAYKTSPJ-UHFFFAOYSA-N
XLogP4.29
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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
2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]-N-(4-iodophenyl)acetamide
CID 11028588
tert-butyl [2-({2-[1-(4-ethoxy-2,6-difluorobenzyl)-1H-indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl}oxy)ethyl]carbamate
CID 86732469
2-[4-(2-morpholin-4-ylethoxy)phenyl]-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 46942587
N-[(4-Methoxyphenyl)methyl]-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-D]pyrimidin-4-YL]piperidine-3-carboxamide
CID 50819661
phenyl N-[[(5S)-2-oxo-3-[4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamate
CID 54586450
1-(Pyridin-4-ylmethyl)-3-[2-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
CID 164618084
N-[(4-methoxyphenyl)methyl]-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 866527
N-[(4-methoxyphenyl)methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyacetamide
CID 2425540
2-phenoxy-N-(2-(4-(4-phenylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)acetamide
CID 42099772
2-[4-(Morpholin-4-YL)-1H-pyrazolo[3,4-D]pyrimidin-1-YL]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 53196406
2-(4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-N~1~-[3-(trifluoromethoxy)phenyl]acetamide
CID 53196408

Frequently Asked Questions

What is the IUPAC name of [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] N-[(3-aminophenyl)methyl]carbamate?
The IUPAC name of [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] N-[(3-aminophenyl)methyl]carbamate (CID 90922908) is [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] N-[(3-aminophenyl)methyl]carbamate.
What is the SMILES notation for [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] N-[(3-aminophenyl)methyl]carbamate?
The canonical SMILES for [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] N-[(3-aminophenyl)methyl]carbamate is Nc1cccc(CNC(=O)Oc2ccc(-c3nc(N4CC5CCC(C4)O5)c4cnn(CC(F)(F)F)c4n3)cc2)c1.
What is the InChIKey of [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] N-[(3-aminophenyl)methyl]carbamate?
The InChIKey is DXHJZKIAYKTSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c28-27(29,30)15-37-25-22(12-33-37)24(36-13-20-8-9-21(14-36)39-20)34-23(35-25)17-4-6-19(7-5-17)40-26(38)32-11-16-2-1-3-18(31)10-16/h1-7,10,12,20-21H,8-9,11,13-15,31H2,(H,32,38).
What are the key properties of [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] N-[(3-aminophenyl)methyl]carbamate?
[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] N-[(3-aminophenyl)methyl]carbamate has a molecular weight of 553.55 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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] N-[(3-aminophenyl)methyl]carbamate is sourced from PubChem (CID 90922908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).