pyrazin-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate

C28H25N7O4 — CID 25144923

IUPACpyrazin-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)OCc4cnccn4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C28H25N7O4/c1-35(2)27(36)21-12-17(8-9-23(21)32-28(37)39-16-19-15-29-10-11-30-19)18-13-22-25(33-34-26(22)31-14-18)20-6-4-5-7-24(20)38-3/h4-15H,16H2,1-3H3,(H,32,37)(H,31,33,34)
InChIKeyITLCXGGYNIUHIN-UHFFFAOYSA-N
MW523.55 g/mol
LogP4.54
Rot. Bonds7

About pyrazin-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate

pyrazin-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate (PubChem CID 25144923) has the molecular formula C28H25N7O4 and a molecular weight of 523.55 g/mol. Its IUPAC name is pyrazin-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namepyrazin-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate
PubChem CID25144923
Molecular FormulaC28H25N7O4
Molecular Weight523.55 g/mol
Exact Mass523.20
IUPAC Namepyrazin-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)OCc4cnccn4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C28H25N7O4/c1-35(2)27(36)21-12-17(8-9-23(21)32-28(37)39-16-19-15-29-10-11-30-19)18-13-22-25(33-34-26(22)31-14-18)20-6-4-5-7-24(20)38-3/h4-15H,16H2,1-3H3,(H,32,37)(H,31,33,34)
InChIKeyITLCXGGYNIUHIN-UHFFFAOYSA-N
XLogP4.54
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pyrazin-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate?
The IUPAC name of pyrazin-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate (CID 25144923) is pyrazin-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate.
What is the SMILES notation for pyrazin-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate?
The canonical SMILES for pyrazin-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate is COc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)OCc4cnccn4)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of pyrazin-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate?
The InChIKey is ITLCXGGYNIUHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O4/c1-35(2)27(36)21-12-17(8-9-23(21)32-28(37)39-16-19-15-29-10-11-30-19)18-13-22-25(33-34-26(22)31-14-18)20-6-4-5-7-24(20)38-3/h4-15H,16H2,1-3H3,(H,32,37)(H,31,33,34).
What are the key properties of pyrazin-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate?
pyrazin-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate has a molecular weight of 523.55 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazin-2-ylmethyl N-[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]carbamate is sourced from PubChem (CID 25144923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).