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

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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).