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

C26H31N7O3 — CID 58346892

IUPACtert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate
SMILESCC(=O)N1CCC(n2nc(-c3cc4cc(C)ccc4n3C(=O)OC(C)(C)C)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H31N7O3/c1-15-6-7-19-17(12-15)13-20(32(19)25(35)36-26(3,4)5)22-21-23(27)28-14-29-24(21)33(30-22)18-8-10-31(11-9-18)16(2)34/h6-7,12-14,18H,8-11H2,1-5H3,(H2,27,28,29)
InChIKeyRFZMZTQMGHUPGE-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.31
Rot. Bonds2

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

tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate (PubChem CID 58346892) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate
PubChem CID58346892
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Nametert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate
SMILESCC(=O)N1CCC(n2nc(-c3cc4cc(C)ccc4n3C(=O)OC(C)(C)C)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H31N7O3/c1-15-6-7-19-17(12-15)13-20(32(19)25(35)36-26(3,4)5)22-21-23(27)28-14-29-24(21)33(30-22)18-8-10-31(11-9-18)16(2)34/h6-7,12-14,18H,8-11H2,1-5H3,(H2,27,28,29)
InChIKeyRFZMZTQMGHUPGE-UHFFFAOYSA-N
XLogP4.31
TPSA121.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

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CID 66990874
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CID 91597714
tert-butyl 4-[4-amino-3-(3-fluoro-4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 162386390
tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 58506806
tert-butyl (2S)-4-[4-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
CID 156857471
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CID 142657517
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CID 22346662
tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513802
tert-butyl (3R)-3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 122597711
tert-butyl 3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 118494285
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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-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate (CID 58346892) is tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-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-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate is CC(=O)N1CCC(n2nc(-c3cc4cc(C)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-methylindole-1-carboxylate?
The InChIKey is RFZMZTQMGHUPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-15-6-7-19-17(12-15)13-20(32(19)25(35)36-26(3,4)5)22-21-23(27)28-14-29-24(21)33(30-22)18-8-10-31(11-9-18)16(2)34/h6-7,12-14,18H,8-11H2,1-5H3,(H2,27,28,29).
What are the key properties of tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate?
tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 9 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-methylindole-1-carboxylate is sourced from PubChem (CID 58346892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).