tert-butyl 4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indole-1-carboxylate

C23H22N6O3 — CID 22015518

IUPACtert-butyl 4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(Cn3ncc4c(-c5ccco5)nc(N)nc43)cccc21
InChIInChI=1S/C23H22N6O3/c1-23(2,3)32-22(30)28-10-9-15-14(6-4-7-17(15)28)13-29-20-16(12-25-29)19(26-21(24)27-20)18-8-5-11-31-18/h4-12H,13H2,1-3H3,(H2,24,26,27)
InChIKeyZNEUFBVNNKNNOI-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.45
Rot. Bonds3

About tert-butyl 4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indole-1-carboxylate

tert-butyl 4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indole-1-carboxylate (PubChem CID 22015518) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is tert-butyl 4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indole-1-carboxylate
PubChem CID22015518
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Nametert-butyl 4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(Cn3ncc4c(-c5ccco5)nc(N)nc43)cccc21
InChIInChI=1S/C23H22N6O3/c1-23(2,3)32-22(30)28-10-9-15-14(6-4-7-17(15)28)13-29-20-16(12-25-29)19(26-21(24)27-20)18-8-5-11-31-18/h4-12H,13H2,1-3H3,(H2,24,26,27)
InChIKeyZNEUFBVNNKNNOI-UHFFFAOYSA-N
XLogP4.45
TPSA113.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indole-1-carboxylate (CID 22015518) is tert-butyl 4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(Cn3ncc4c(-c5ccco5)nc(N)nc43)cccc21.
What is the InChIKey of tert-butyl 4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is ZNEUFBVNNKNNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-23(2,3)32-22(30)28-10-9-15-14(6-4-7-17(15)28)13-29-20-16(12-25-29)19(26-21(24)27-20)18-8-5-11-31-18/h4-12H,13H2,1-3H3,(H2,24,26,27).
What are the key properties of tert-butyl 4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 430.47 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 22015518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).