4-[4-[2-methoxyethyl(propyl)amino]-3,6-dimethylpyrazolo[5,4-d]pyrimidin-1-yl]-3-methylbenzamide

C21H28N6O2 — CID 45485079

IUPAC4-[4-[2-methoxyethyl(propyl)amino]-3,6-dimethylpyrazolo[5,4-d]pyrimidin-1-yl]-3-methylbenzamide
SMILESCCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C21H28N6O2/c1-6-9-26(10-11-29-5)20-18-14(3)25-27(21(18)24-15(4)23-20)17-8-7-16(19(22)28)12-13(17)2/h7-8,12H,6,9-11H2,1-5H3,(H2,22,28)
InChIKeyUQYJVIVWKJSVEQ-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.70
Rot. Bonds8

About 4-[4-[2-methoxyethyl(propyl)amino]-3,6-dimethylpyrazolo[5,4-d]pyrimidin-1-yl]-3-methylbenzamide

4-[4-[2-methoxyethyl(propyl)amino]-3,6-dimethylpyrazolo[5,4-d]pyrimidin-1-yl]-3-methylbenzamide (PubChem CID 45485079) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[4-[2-methoxyethyl(propyl)amino]-3,6-dimethylpyrazolo[5,4-d]pyrimidin-1-yl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[4-[2-methoxyethyl(propyl)amino]-3,6-dimethylpyrazolo[5,4-d]pyrimidin-1-yl]-3-methylbenzamide
PubChem CID45485079
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name4-[4-[2-methoxyethyl(propyl)amino]-3,6-dimethylpyrazolo[5,4-d]pyrimidin-1-yl]-3-methylbenzamide
SMILESCCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C21H28N6O2/c1-6-9-26(10-11-29-5)20-18-14(3)25-27(21(18)24-15(4)23-20)17-8-7-16(19(22)28)12-13(17)2/h7-8,12H,6,9-11H2,1-5H3,(H2,22,28)
InChIKeyUQYJVIVWKJSVEQ-UHFFFAOYSA-N
XLogP2.70
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-methoxyethyl(propyl)amino]-3,6-dimethylpyrazolo[5,4-d]pyrimidin-1-yl]-3-methylbenzamide?
The IUPAC name of 4-[4-[2-methoxyethyl(propyl)amino]-3,6-dimethylpyrazolo[5,4-d]pyrimidin-1-yl]-3-methylbenzamide (CID 45485079) is 4-[4-[2-methoxyethyl(propyl)amino]-3,6-dimethylpyrazolo[5,4-d]pyrimidin-1-yl]-3-methylbenzamide.
What is the SMILES notation for 4-[4-[2-methoxyethyl(propyl)amino]-3,6-dimethylpyrazolo[5,4-d]pyrimidin-1-yl]-3-methylbenzamide?
The canonical SMILES for 4-[4-[2-methoxyethyl(propyl)amino]-3,6-dimethylpyrazolo[5,4-d]pyrimidin-1-yl]-3-methylbenzamide is CCCN(CCOC)c1nc(C)nc2c1c(C)nn2-c1ccc(C(N)=O)cc1C.
What is the InChIKey of 4-[4-[2-methoxyethyl(propyl)amino]-3,6-dimethylpyrazolo[5,4-d]pyrimidin-1-yl]-3-methylbenzamide?
The InChIKey is UQYJVIVWKJSVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-6-9-26(10-11-29-5)20-18-14(3)25-27(21(18)24-15(4)23-20)17-8-7-16(19(22)28)12-13(17)2/h7-8,12H,6,9-11H2,1-5H3,(H2,22,28).
What are the key properties of 4-[4-[2-methoxyethyl(propyl)amino]-3,6-dimethylpyrazolo[5,4-d]pyrimidin-1-yl]-3-methylbenzamide?
4-[4-[2-methoxyethyl(propyl)amino]-3,6-dimethylpyrazolo[5,4-d]pyrimidin-1-yl]-3-methylbenzamide has a molecular weight of 396.50 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-methoxyethyl(propyl)amino]-3,6-dimethylpyrazolo[5,4-d]pyrimidin-1-yl]-3-methylbenzamide is sourced from PubChem (CID 45485079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).