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

C31H35N9O3 — CID 172773835

IUPAC2-[[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
SMILESCN1C(=O)c2ccc(Nc3ncc(-c4nc(C56CCN(CC5)CC6)no4)c(N[C@H](CO)c4ccccc4)n3)nc2C1(C)C
InChIInChI=1S/C31H35N9O3/c1-30(2)24-20(27(42)39(30)3)9-10-23(34-24)35-29-32-17-21(25(36-29)33-22(18-41)19-7-5-4-6-8-19)26-37-28(38-43-26)31-11-14-40(15-12-31)16-13-31/h4-10,17,22,41H,11-16,18H2,1-3H3,(H2,32,33,34,35,36)/t22-/m1/s1
InChIKeyNHXIRXKUXWNEBB-JOCHJYFZSA-N
MW581.68 g/mol
LogP3.87
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]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-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]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one (PubChem CID 172773835) has the molecular formula C31H35N9O3 and a molecular weight of 581.68 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]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-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]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
PubChem CID172773835
Molecular FormulaC31H35N9O3
Molecular Weight581.68 g/mol
Exact Mass581.29
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]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
SMILESCN1C(=O)c2ccc(Nc3ncc(-c4nc(C56CCN(CC5)CC6)no4)c(N[C@H](CO)c4ccccc4)n3)nc2C1(C)C
InChIInChI=1S/C31H35N9O3/c1-30(2)24-20(27(42)39(30)3)9-10-23(34-24)35-29-32-17-21(25(36-29)33-22(18-41)19-7-5-4-6-8-19)26-37-28(38-43-26)31-11-14-40(15-12-31)16-13-31/h4-10,17,22,41H,11-16,18H2,1-3H3,(H2,32,33,34,35,36)/t22-/m1/s1
InChIKeyNHXIRXKUXWNEBB-JOCHJYFZSA-N
XLogP3.87
TPSA145.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 53.87
H-Bond Donors ≤ 53
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]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-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
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
CID 172841191
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-prop-2-enyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175817223
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]-10,10a-dihydro-7H-pyrido[2,3-a]indolizin-5-one
CID 175921752
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
8-[[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]-9b-methyl-3-methylidenepyrrolo[2,1-a]isoindol-5-one
CID 175921741
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
(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
6-[[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]-3,4-dimethyl-3,4-dihydroisochromen-1-one
CID 175921879
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-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
CID 167204146
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

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]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-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]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one (CID 172773835) 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]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-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]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-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]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one is CN1C(=O)c2ccc(Nc3ncc(-c4nc(C56CCN(CC5)CC6)no4)c(N[C@H](CO)c4ccccc4)n3)nc2C1(C)C.
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]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one?
The InChIKey is NHXIRXKUXWNEBB-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H35N9O3/c1-30(2)24-20(27(42)39(30)3)9-10-23(34-24)35-29-32-17-21(25(36-29)33-22(18-41)19-7-5-4-6-8-19)26-37-28(38-43-26)31-11-14-40(15-12-31)16-13-31/h4-10,17,22,41H,11-16,18H2,1-3H3,(H2,32,33,34,35,36)/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]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-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]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one has a molecular weight of 581.68 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 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]pyrimidin-2-yl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 172773835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).