2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol

C21H22N8O — CID 155772591

IUPAC2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol
SMILESCNC1CCN(c2ncc(-c3ccc(-c4cc5cnn(C)c5cn4)cc3O)nn2)C1
InChIInChI=1S/C21H22N8O/c1-22-15-5-6-29(12-15)21-24-10-18(26-27-21)16-4-3-13(8-20(16)30)17-7-14-9-25-28(2)19(14)11-23-17/h3-4,7-11,15,22,30H,5-6,12H2,1-2H3
InChIKeyJNDDFSSYBRQNAB-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.99
Rot. Bonds4

About 2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol

2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol (PubChem CID 155772591) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol.

Molecular Properties

Compound Name2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol
PubChem CID155772591
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol
SMILESCNC1CCN(c2ncc(-c3ccc(-c4cc5cnn(C)c5cn4)cc3O)nn2)C1
InChIInChI=1S/C21H22N8O/c1-22-15-5-6-29(12-15)21-24-10-18(26-27-21)16-4-3-13(8-20(16)30)17-7-14-9-25-28(2)19(14)11-23-17/h3-4,7-11,15,22,30H,5-6,12H2,1-2H3
InChIKeyJNDDFSSYBRQNAB-UHFFFAOYSA-N
XLogP1.99
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 118009188
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CID 154677055
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CID 162644432
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3-(10-Morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenol
CID 56834968

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol?
The IUPAC name of 2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol (CID 155772591) is 2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol.
What is the SMILES notation for 2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol?
The canonical SMILES for 2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol is CNC1CCN(c2ncc(-c3ccc(-c4cc5cnn(C)c5cn4)cc3O)nn2)C1.
What is the InChIKey of 2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol?
The InChIKey is JNDDFSSYBRQNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-22-15-5-6-29(12-15)21-24-10-18(26-27-21)16-4-3-13(8-20(16)30)17-7-14-9-25-28(2)19(14)11-23-17/h3-4,7-11,15,22,30H,5-6,12H2,1-2H3.
What are the key properties of 2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol?
2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol has a molecular weight of 402.46 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol is sourced from PubChem (CID 155772591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).