tert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate

C30H32N6O5 — CID 156153447

IUPACtert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=C(C1=O)C(=CN=C2C3=C4C=CN(C4=NC=C3)C)NC5=NC(=C(C=C5)[C@@H]6CCOC6)CO
InChIInChI=1S/C30H32N6O5/c1-30(2,3)41-29(39)36-14-21-25(28(36)38)22(13-32-26(21)19-7-10-31-27-20(19)8-11-35(27)4)33-24-6-5-18(23(15-37)34-24)17-9-12-40-16-17/h5-8,10-11,13,17,37H,9,12,14-16H2,1-4H3,(H,33,34)/t17-/m1/s1
InChIKeyFSRXXPZQRLIOPT-QGZVFWFLSA-N
MW556.60 g/mol
LogP2.60
Rot. Bonds7

About tert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 156153447) has the molecular formula C30H32N6O5 and a molecular weight of 556.60 g/mol. Its IUPAC name is tert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID156153447
Molecular FormulaC30H32N6O5
Molecular Weight556.60 g/mol
Exact Mass556.24
IUPAC Nametert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=C(C1=O)C(=CN=C2C3=C4C=CN(C4=NC=C3)C)NC5=NC(=C(C=C5)[C@@H]6CCOC6)CO
InChIInChI=1S/C30H32N6O5/c1-30(2,3)41-29(39)36-14-21-25(28(36)38)22(13-32-26(21)19-7-10-31-27-20(19)8-11-35(27)4)33-24-6-5-18(23(15-37)34-24)17-9-12-40-16-17/h5-8,10-11,13,17,37H,9,12,14-16H2,1-4H3,(H,33,34)/t17-/m1/s1
InChIKeyFSRXXPZQRLIOPT-QGZVFWFLSA-N
XLogP2.60
TPSA132.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity962

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.60
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate with MolForge

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Related Compounds

7-((5-((3R,4R)-4-fluoro-3-hydroxy-piperidin-1-yl)pyridin-2-yl)amino)-4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
CID 156163916
7-((5-((3S,4S)-4-fluoro-3-hydroxy-piperidin-1-yl)pyridin-2-yl)amino)-4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
CID 156164224
4-(8-fluoroimidazo [1,2-a]pyridin-3-yl)-7-((5-(4-hydroxytetra-hydro-2H-pyran-4-yl)pyridin-2-yl)amino)-2,3-dihydro-1H-pyrrolo[3,4-c)pyridin-1-one
CID 156164327
4-(7-Fluoroimidazo [1,2-a]pyridin-3-yl)-7-((6-(hydroxymeth-yl]-5-(tetrahydrofuran-3-yl)pyridin-2-yl)amino)isoin-dolin-1-one
CID 156164375
US11186579, Example 2
CID 146307393
2-(2-hydroxypropan-2-yl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]pyridine-4-carboxamide
CID 90463665
7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 156153127
(S)-7-((6-((dimethylamino)-methyl)-5-(tetrahydrofuran-3-yl)pyridin-2-yl)amino)-4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
CID 156153128
(S)-7-((6-((dimethylamino)-methyl)-5-(tetrahydrofuran-3-yl)pyridin-2-yl)amino)-4-(1-methyl-1H-indol-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
CID 156153244
7-[[5-[(3R)-3-hydroxy-1-piperidyl]-2-pyridyl]amino]-4-(1-methylpyrrolo [2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156162892
7-((6-(4-hydroxy-1-methylpiperidin-4-yl)pyridin-2-yl)amino)-4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
CID 156163162
4-(1-Methylpyrrolo[2,3-b]pyridin-4-yl)-7-[[5-(oxolan-3-yl)-6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 156163207

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 156153447) is tert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CC2=C(C1=O)C(=CN=C2C3=C4C=CN(C4=NC=C3)C)NC5=NC(=C(C=C5)[C@@H]6CCOC6)CO.
What is the InChIKey of tert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is FSRXXPZQRLIOPT-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H32N6O5/c1-30(2,3)41-29(39)36-14-21-25(28(36)38)22(13-32-26(21)19-7-10-31-27-20(19)8-11-35(27)4)33-24-6-5-18(23(15-37)34-24)17-9-12-40-16-17/h5-8,10-11,13,17,37H,9,12,14-16H2,1-4H3,(H,33,34)/t17-/m1/s1.
What are the key properties of tert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 556.60 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[6-(hydroxymethyl)-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 156153447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).