pyrrolidin-3-yl 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate

C23H34N6O2 — CID 171798328

IUPACpyrrolidin-3-yl 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCc1cc(NC2C3CCC2CN(C(=O)OC2CCNC2)C3)n2ncc(C(C)C)c2n1
InChIInChI=1S/C23H34N6O2/c1-4-17-9-20(29-22(26-17)19(11-25-29)14(2)3)27-21-15-5-6-16(21)13-28(12-15)23(30)31-18-7-8-24-10-18/h9,11,14-16,18,21,24,27H,4-8,10,12-13H2,1-3H3
InChIKeyYAHNIFGFKQUCCK-UHFFFAOYSA-N
MW426.57 g/mol
LogP3.04
Rot. Bonds5

About pyrrolidin-3-yl 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate

pyrrolidin-3-yl 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 171798328) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is pyrrolidin-3-yl 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namepyrrolidin-3-yl 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID171798328
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Namepyrrolidin-3-yl 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCc1cc(NC2C3CCC2CN(C(=O)OC2CCNC2)C3)n2ncc(C(C)C)c2n1
InChIInChI=1S/C23H34N6O2/c1-4-17-9-20(29-22(26-17)19(11-25-29)14(2)3)27-21-15-5-6-16(21)13-28(12-15)23(30)31-18-7-8-24-10-18/h9,11,14-16,18,21,24,27H,4-8,10,12-13H2,1-3H3
InChIKeyYAHNIFGFKQUCCK-UHFFFAOYSA-N
XLogP3.04
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

pyrrolidin-3-yl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798418
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 8-[(5-ethenyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 171798689
piperidin-4-yl 4-[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]piperidine-1-carboxylate
CID 163568736
pyrrolidin-3-yl 3-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798683
azetidin-3-yl 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798562
(1-but-2-ynoylpyrrolidin-3-yl) 4-[[5-(difluoromethoxy)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 171798628
azetidin-3-yl 4-[[5-[(3R)-1-(1-fluorocyclopropanecarbonyl)piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carboxylate
CID 171798501
(1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
CID 171798596
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 3-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798560
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 171798280
1-[4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carbonyl]-N-pyrrolidin-3-ylcyclopropane-1-carboxamide
CID 171481422
[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate
CID 158071445

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-yl 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of pyrrolidin-3-yl 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 171798328) is pyrrolidin-3-yl 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for pyrrolidin-3-yl 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for pyrrolidin-3-yl 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate is CCc1cc(NC2C3CCC2CN(C(=O)OC2CCNC2)C3)n2ncc(C(C)C)c2n1.
What is the InChIKey of pyrrolidin-3-yl 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is YAHNIFGFKQUCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-4-17-9-20(29-22(26-17)19(11-25-29)14(2)3)27-21-15-5-6-16(21)13-28(12-15)23(30)31-18-7-8-24-10-18/h9,11,14-16,18,21,24,27H,4-8,10,12-13H2,1-3H3.
What are the key properties of pyrrolidin-3-yl 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate?
pyrrolidin-3-yl 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 426.57 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-yl 8-[(5-ethyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 171798328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).