tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C29H32N8O4 — CID 142741831

IUPACtert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1cc(C(=O)Nc2ccccn2)ccc1-c1nn([C@H]2C[C@H]3C[C@@H]2N(C(=O)OC(C)(C)C)C3)c2ncnc(N)c12
InChIInChI=1S/C29H32N8O4/c1-29(2,3)41-28(39)36-14-16-11-19(36)20(12-16)37-26-23(25(30)32-15-33-26)24(35-37)18-9-8-17(13-21(18)40-4)27(38)34-22-7-5-6-10-31-22/h5-10,13,15-16,19-20H,11-12,14H2,1-4H3,(H2,30,32,33)(H,31,34,38)/t16-,19+,20+/m1/s1
InChIKeyXKFXXZCJCHLBEB-UXPWSPDFSA-N
MW556.63 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 142741831) has the molecular formula C29H32N8O4 and a molecular weight of 556.63 g/mol. Its IUPAC name is tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID142741831
Molecular FormulaC29H32N8O4
Molecular Weight556.63 g/mol
Exact Mass556.25
IUPAC Nametert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1cc(C(=O)Nc2ccccn2)ccc1-c1nn([C@H]2C[C@H]3C[C@@H]2N(C(=O)OC(C)(C)C)C3)c2ncnc(N)c12
InChIInChI=1S/C29H32N8O4/c1-29(2,3)41-28(39)36-14-16-11-19(36)20(12-16)37-26-23(25(30)32-15-33-26)24(35-37)18-9-8-17(13-21(18)40-4)27(38)34-22-7-5-6-10-31-22/h5-10,13,15-16,19-20H,11-12,14H2,1-4H3,(H2,30,32,33)(H,31,34,38)/t16-,19+,20+/m1/s1
InChIKeyXKFXXZCJCHLBEB-UXPWSPDFSA-N
XLogP4.30
TPSA150.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 142741831) is tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is COc1cc(C(=O)Nc2ccccn2)ccc1-c1nn([C@H]2C[C@H]3C[C@@H]2N(C(=O)OC(C)(C)C)C3)c2ncnc(N)c12.
What is the InChIKey of tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XKFXXZCJCHLBEB-UXPWSPDFSA-N. The full InChI is InChI=1S/C29H32N8O4/c1-29(2,3)41-28(39)36-14-16-11-19(36)20(12-16)37-26-23(25(30)32-15-33-26)24(35-37)18-9-8-17(13-21(18)40-4)27(38)34-22-7-5-6-10-31-22/h5-10,13,15-16,19-20H,11-12,14H2,1-4H3,(H2,30,32,33)(H,31,34,38)/t16-,19+,20+/m1/s1.
What are the key properties of tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 556.63 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R,6S)-6-[4-amino-3-[2-methoxy-4-(pyridin-2-ylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 142741831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).