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

C23H27ClN8O2 — CID 137249624

IUPACtert-butyl N-[4-[4-amino-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(n2nc(-c3[nH]c4ncccc4c3Cl)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H27ClN8O2/c1-23(2,3)34-22(33)29-12-6-8-13(9-7-12)32-21-15(19(25)27-11-28-21)17(31-32)18-16(24)14-5-4-10-26-20(14)30-18/h4-5,10-13H,6-9H2,1-3H3,(H,26,30)(H,29,33)(H2,25,27,28)
InChIKeyVVCAYYBYMIYZIZ-UHFFFAOYSA-N
MW482.98 g/mol
LogP4.61
Rot. Bonds3

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

tert-butyl N-[4-[4-amino-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate (PubChem CID 137249624) has the molecular formula C23H27ClN8O2 and a molecular weight of 482.98 g/mol. Its IUPAC name is tert-butyl N-[4-[4-amino-3-(3-chloro-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-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate
PubChem CID137249624
Molecular FormulaC23H27ClN8O2
Molecular Weight482.98 g/mol
Exact Mass482.19
IUPAC Nametert-butyl N-[4-[4-amino-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(n2nc(-c3[nH]c4ncccc4c3Cl)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H27ClN8O2/c1-23(2,3)34-22(33)29-12-6-8-13(9-7-12)32-21-15(19(25)27-11-28-21)17(31-32)18-16(24)14-5-4-10-26-20(14)30-18/h4-5,10-13H,6-9H2,1-3H3,(H,26,30)(H,29,33)(H2,25,27,28)
InChIKeyVVCAYYBYMIYZIZ-UHFFFAOYSA-N
XLogP4.61
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-amino-3-(3-chloro-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-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate (CID 137249624) is tert-butyl N-[4-[4-amino-3-(3-chloro-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-(3-chloro-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-(3-chloro-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(-c3[nH]c4ncccc4c3Cl)c3c(N)ncnc32)CC1.
What is the InChIKey of tert-butyl N-[4-[4-amino-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate?
The InChIKey is VVCAYYBYMIYZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN8O2/c1-23(2,3)34-22(33)29-12-6-8-13(9-7-12)32-21-15(19(25)27-11-28-21)17(31-32)18-16(24)14-5-4-10-26-20(14)30-18/h4-5,10-13H,6-9H2,1-3H3,(H,26,30)(H,29,33)(H2,25,27,28).
What are the key properties of tert-butyl N-[4-[4-amino-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[4-amino-3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate has a molecular weight of 482.98 g/mol, XLogP of 4.61, 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-(3-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 137249624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).