N-[3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetamide

C21H20N6O2 — CID 52950046

IUPACN-[3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetamide
SMILESCOc1cccc(Nc2nc(-c3cccc(NC(C)=O)c3)nc3c2cnn3C)c1
InChIInChI=1S/C21H20N6O2/c1-13(28)23-15-7-4-6-14(10-15)19-25-20(18-12-22-27(2)21(18)26-19)24-16-8-5-9-17(11-16)29-3/h4-12H,1-3H3,(H,23,28)(H,24,25,26)
InChIKeyFLORCLARODPUNY-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.74
Rot. Bonds5

About N-[3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetamide

N-[3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetamide (PubChem CID 52950046) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetamide
PubChem CID52950046
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC NameN-[3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetamide
SMILESCOc1cccc(Nc2nc(-c3cccc(NC(C)=O)c3)nc3c2cnn3C)c1
InChIInChI=1S/C21H20N6O2/c1-13(28)23-15-7-4-6-14(10-15)19-25-20(18-12-22-27(2)21(18)26-19)24-16-8-5-9-17(11-16)29-3/h4-12H,1-3H3,(H,23,28)(H,24,25,26)
InChIKeyFLORCLARODPUNY-UHFFFAOYSA-N
XLogP3.74
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetamide (CID 52950046) is N-[3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetamide is COc1cccc(Nc2nc(-c3cccc(NC(C)=O)c3)nc3c2cnn3C)c1.
What is the InChIKey of N-[3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetamide?
The InChIKey is FLORCLARODPUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-13(28)23-15-7-4-6-14(10-15)19-25-20(18-12-22-27(2)21(18)26-19)24-16-8-5-9-17(11-16)29-3/h4-12H,1-3H3,(H,23,28)(H,24,25,26).
What are the key properties of N-[3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetamide?
N-[3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetamide has a molecular weight of 388.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-methoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]phenyl]acetamide is sourced from PubChem (CID 52950046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).