tert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate

C32H39N7O4 — CID 156652006

IUPACtert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCN(C)Cc1nc(Nc2cnc(-c3ccnc4c3ccn4C)c3c2C(O)N(C(=O)OC(C)(C)C)C3)ccc1[C@H]1CCOC1
InChIInChI=1S/C32H39N7O4/c1-32(2,3)43-31(41)39-16-23-27(30(39)40)24(15-34-28(23)21-9-12-33-29-22(21)10-13-38(29)6)35-26-8-7-20(19-11-14-42-18-19)25(36-26)17-37(4)5/h7-10,12-13,15,19,30,40H,11,14,16-18H2,1-6H3,(H,35,36)/t19-,30?/m0/s1
InChIKeyJKEFGPPVUGSFRT-QUZMYUOTSA-N
MW585.71 g/mol
LogP5.08
Rot. Bonds6

About tert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 156652006) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is tert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID156652006
Molecular FormulaC32H39N7O4
Molecular Weight585.71 g/mol
Exact Mass585.31
IUPAC Nametert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCN(C)Cc1nc(Nc2cnc(-c3ccnc4c3ccn4C)c3c2C(O)N(C(=O)OC(C)(C)C)C3)ccc1[C@H]1CCOC1
InChIInChI=1S/C32H39N7O4/c1-32(2,3)43-31(41)39-16-23-27(30(39)40)24(15-34-28(23)21-9-12-33-29-22(21)10-13-38(29)6)35-26-8-7-20(19-11-14-42-18-19)25(36-26)17-37(4)5/h7-10,12-13,15,19,30,40H,11,14,16-18H2,1-6H3,(H,35,36)/t19-,30?/m0/s1
InChIKeyJKEFGPPVUGSFRT-QUZMYUOTSA-N
XLogP5.08
TPSA117.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate with MolForge

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Related Compounds

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7-((5-(4-hydroxytetra-hydro-2H-pyran-4-yl)pyridin-2-yl)amino)-4-(1-methyl-l]-4-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
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CID 138570270
tert-butyl N-(6-chloro-3-pyridinyl)-N-[5-[[4-cyclopropyl-7-[11-methyl-10,10-di(propan-2-yl)dodecyl]pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]carbamate
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ethyl 4-[2-[5-[1-(1-fluoropropan-2-yl)-4-methoxypiperidin-4-yl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate (CID 156652006) is tert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate is CN(C)Cc1nc(Nc2cnc(-c3ccnc4c3ccn4C)c3c2C(O)N(C(=O)OC(C)(C)C)C3)ccc1[C@H]1CCOC1.
What is the InChIKey of tert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is JKEFGPPVUGSFRT-QUZMYUOTSA-N. The full InChI is InChI=1S/C32H39N7O4/c1-32(2,3)43-31(41)39-16-23-27(30(39)40)24(15-34-28(23)21-9-12-33-29-22(21)10-13-38(29)6)35-26-8-7-20(19-11-14-42-18-19)25(36-26)17-37(4)5/h7-10,12-13,15,19,30,40H,11,14,16-18H2,1-6H3,(H,35,36)/t19-,30?/m0/s1.
What are the key properties of tert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 585.71 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-1-hydroxy-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 156652006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).