2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one

C30H33N9O3 — CID 172822082

IUPAC2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCC1(C)NC(=O)c2cnc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C56CCN(CC5)CC6)no4)cn3)nc21
InChIInChI=1S/C30H33N9O3/c1-29(2)24-20(25(41)37-29)16-32-28(35-24)34-23-14-21(33-22(17-40)18-6-4-3-5-7-18)19(15-31-23)26-36-27(38-42-26)30-8-11-39(12-9-30)13-10-30/h3-7,14-16,22,40H,8-13,17H2,1-2H3,(H,37,41)(H2,31,32,33,34,35)/t22-/m1/s1
InChIKeyUJBOPWVWABKGCS-JOCHJYFZSA-N
MW567.65 g/mol
LogP3.53
Rot. Bonds8

About 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one

2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 172822082) has the molecular formula C30H33N9O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID172822082
Molecular FormulaC30H33N9O3
Molecular Weight567.65 g/mol
Exact Mass567.27
IUPAC Name2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCC1(C)NC(=O)c2cnc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C56CCN(CC5)CC6)no4)cn3)nc21
InChIInChI=1S/C30H33N9O3/c1-29(2)24-20(25(41)37-29)16-32-28(35-24)34-23-14-21(33-22(17-40)18-6-4-3-5-7-18)19(15-31-23)26-36-27(38-42-26)30-8-11-39(12-9-30)13-10-30/h3-7,14-16,22,40H,8-13,17H2,1-2H3,(H,37,41)(H2,31,32,33,34,35)/t22-/m1/s1
InChIKeyUJBOPWVWABKGCS-JOCHJYFZSA-N
XLogP3.53
TPSA154.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one with MolForge

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Related Compounds

2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
CID 172864543
6-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-4,4-dimethyl-3H-isochromen-1-one
CID 175921807
6-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[(2-hydroxy-1-phenylethyl)amino]-2-pyridinyl]amino]-2-propan-2-yl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 167204948
2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 167204227
2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-pyridinyl]amino]-7,7-dimethylfuro[3,4-b]pyridin-5-one
CID 142587257
2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
CID 172773835
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one
CID 172780974
2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2,2-dideuterio-1-(4-fluorophenyl)-2-hydroxyethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one
CID 175817379
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6-propylpyrrolo[3,4-d]pyrimidin-5-one
CID 172805982
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-b]pyridin-5-one
CID 172801474
(2S)-2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-2-[(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol
CID 175921759
9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one
CID 175921790

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one (CID 172822082) is 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one is CC1(C)NC(=O)c2cnc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4nc(C56CCN(CC5)CC6)no4)cn3)nc21.
What is the InChIKey of 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is UJBOPWVWABKGCS-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H33N9O3/c1-29(2)24-20(25(41)37-29)16-32-28(35-24)34-23-14-21(33-22(17-40)18-6-4-3-5-7-18)19(15-31-23)26-36-27(38-42-26)30-8-11-39(12-9-30)13-10-30/h3-7,14-16,22,40H,8-13,17H2,1-2H3,(H,37,41)(H2,31,32,33,34,35)/t22-/m1/s1.
What are the key properties of 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one?
2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 567.65 g/mol, XLogP of 3.53, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-7,7-dimethyl-6H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 172822082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).