2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol

C24H28N8O — CID 139536422

IUPAC2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol
SMILESCn1ncc2cc(-c3ccc(-c4cnc(N5CCC(NC(C)(C)C)C5)nn4)c(O)c3)cnc21
InChIInChI=1S/C24H28N8O/c1-24(2,3)28-18-7-8-32(14-18)23-26-13-20(29-30-23)19-6-5-15(10-21(19)33)16-9-17-12-27-31(4)22(17)25-11-16/h5-6,9-13,18,28,33H,7-8,14H2,1-4H3
InChIKeyFEBJGFXTAPOPPH-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.16
Rot. Bonds4

About 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol

2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol (PubChem CID 139536422) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol.

Molecular Properties

Compound Name2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol
PubChem CID139536422
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol
SMILESCn1ncc2cc(-c3ccc(-c4cnc(N5CCC(NC(C)(C)C)C5)nn4)c(O)c3)cnc21
InChIInChI=1S/C24H28N8O/c1-24(2,3)28-18-7-8-32(14-18)23-26-13-20(29-30-23)19-6-5-15(10-21(19)33)16-9-17-12-27-31(4)22(17)25-11-16/h5-6,9-13,18,28,33H,7-8,14H2,1-4H3
InChIKeyFEBJGFXTAPOPPH-UHFFFAOYSA-N
XLogP3.16
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol?
The IUPAC name of 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol (CID 139536422) is 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol.
What is the SMILES notation for 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol?
The canonical SMILES for 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol is Cn1ncc2cc(-c3ccc(-c4cnc(N5CCC(NC(C)(C)C)C5)nn4)c(O)c3)cnc21.
What is the InChIKey of 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol?
The InChIKey is FEBJGFXTAPOPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-24(2,3)28-18-7-8-32(14-18)23-26-13-20(29-30-23)19-6-5-15(10-21(19)33)16-9-17-12-27-31(4)22(17)25-11-16/h5-6,9-13,18,28,33H,7-8,14H2,1-4H3.
What are the key properties of 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol?
2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol has a molecular weight of 444.54 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenol is sourced from PubChem (CID 139536422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).