5-[[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dimethylbenzimidazol-2-one

C18H21N7O — CID 56883067

IUPAC5-[[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCCc1nc(NCc2ccc3c(c2)n(C)c(=O)n3C)c2cnn(C)c2n1
InChIInChI=1S/C18H21N7O/c1-5-15-21-16(12-10-20-25(4)17(12)22-15)19-9-11-6-7-13-14(8-11)24(3)18(26)23(13)2/h6-8,10H,5,9H2,1-4H3,(H,19,21,22)
InChIKeyYMFWZQRAHTWHKC-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.73
Rot. Bonds4

About 5-[[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 56883067) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 5-[[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID56883067
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name5-[[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCCc1nc(NCc2ccc3c(c2)n(C)c(=O)n3C)c2cnn(C)c2n1
InChIInChI=1S/C18H21N7O/c1-5-15-21-16(12-10-20-25(4)17(12)22-15)19-9-11-6-7-13-14(8-11)24(3)18(26)23(13)2/h6-8,10H,5,9H2,1-4H3,(H,19,21,22)
InChIKeyYMFWZQRAHTWHKC-UHFFFAOYSA-N
XLogP1.73
TPSA82.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dimethylbenzimidazol-2-one (CID 56883067) is 5-[[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dimethylbenzimidazol-2-one is CCc1nc(NCc2ccc3c(c2)n(C)c(=O)n3C)c2cnn(C)c2n1.
What is the InChIKey of 5-[[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is YMFWZQRAHTWHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-5-15-21-16(12-10-20-25(4)17(12)22-15)19-9-11-6-7-13-14(8-11)24(3)18(26)23(13)2/h6-8,10H,5,9H2,1-4H3,(H,19,21,22).
What are the key properties of 5-[[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 351.41 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 56883067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).