tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate

C25H29N7O4 — CID 129058565

IUPACtert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate
SMILESCC(=O)N1CCC(n2nc(-c3cc4cc(O)ccc4n3C(=O)OC(C)(C)C)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H29N7O4/c1-14(33)30-9-7-16(8-10-30)32-23-20(22(26)27-13-28-23)21(29-32)19-12-15-11-17(34)5-6-18(15)31(19)24(35)36-25(2,3)4/h5-6,11-13,16,34H,7-10H2,1-4H3,(H2,26,27,28)
InChIKeyVHYPXNZGCPPHOB-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate

tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate (PubChem CID 129058565) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate
PubChem CID129058565
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Nametert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate
SMILESCC(=O)N1CCC(n2nc(-c3cc4cc(O)ccc4n3C(=O)OC(C)(C)C)c3c(N)ncnc32)CC1
InChIInChI=1S/C25H29N7O4/c1-14(33)30-9-7-16(8-10-30)32-23-20(22(26)27-13-28-23)21(29-32)19-12-15-11-17(34)5-6-18(15)31(19)24(35)36-25(2,3)4/h5-6,11-13,16,34H,7-10H2,1-4H3,(H2,26,27,28)
InChIKeyVHYPXNZGCPPHOB-UHFFFAOYSA-N
XLogP3.70
TPSA141.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Torkinib
CID 135565635
Ethyl 3-(3-(3-hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44225586
Ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45486190
1-((1S,4S)-5-(4-(3-(4-fluoro-3-hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
CID 46879450
6-[2-[1-[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one
CID 118572891
US10172858, Table 2.62
CID 136088597
US10172858, Table 2.42
CID 136088604
US10172858, Table 2.16
CID 136088607
US10172858, Table 2.11
CID 136088611
US10172858, Table 2.70
CID 136088622
1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137302575
3-[4-Amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 45279051

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate (CID 129058565) is tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate is CC(=O)N1CCC(n2nc(-c3cc4cc(O)ccc4n3C(=O)OC(C)(C)C)c3c(N)ncnc32)CC1.
What is the InChIKey of tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate?
The InChIKey is VHYPXNZGCPPHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-14(33)30-9-7-16(8-10-30)32-23-20(22(26)27-13-28-23)21(29-32)19-12-15-11-17(34)5-6-18(15)31(19)24(35)36-25(2,3)4/h5-6,11-13,16,34H,7-10H2,1-4H3,(H2,26,27,28).
What are the key properties of tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate?
tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate is sourced from PubChem (CID 129058565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).