tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate

C23H28N8O2 — CID 137249628

IUPACtert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(n2nc(-c3cc4cccnc4[nH]3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H28N8O2/c1-23(2,3)33-22(32)28-14-6-8-15(9-7-14)31-21-17(19(24)26-12-27-21)18(30-31)16-11-13-5-4-10-25-20(13)29-16/h4-5,10-12,14-15H,6-9H2,1-3H3,(H,25,29)(H,28,32)(H2,24,26,27)
InChIKeyACIJSJGYCFQWRA-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate

tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate (PubChem CID 137249628) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate
PubChem CID137249628
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Nametert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(n2nc(-c3cc4cccnc4[nH]3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H28N8O2/c1-23(2,3)33-22(32)28-14-6-8-15(9-7-14)31-21-17(19(24)26-12-27-21)18(30-31)16-11-13-5-4-10-25-20(13)29-16/h4-5,10-12,14-15H,6-9H2,1-3H3,(H,25,29)(H,28,32)(H2,24,26,27)
InChIKeyACIJSJGYCFQWRA-UHFFFAOYSA-N
XLogP3.96
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate (CID 137249628) is tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(n2nc(-c3cc4cccnc4[nH]3)c3c(N)ncnc32)CC1.
What is the InChIKey of tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate?
The InChIKey is ACIJSJGYCFQWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-23(2,3)33-22(32)28-14-6-8-15(9-7-14)31-21-17(19(24)26-12-27-21)18(30-31)16-11-13-5-4-10-25-20(13)29-16/h4-5,10-12,14-15H,6-9H2,1-3H3,(H,25,29)(H,28,32)(H2,24,26,27).
What are the key properties of tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate has a molecular weight of 448.53 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 137249628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).