3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

C22H30N6 — CID 137396375

IUPAC3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCNc1cc(NCCN2CCCCC2)n2ncc(-c3ccc(C)c(C)c3)c2n1
InChIInChI=1S/C22H30N6/c1-16-7-8-18(13-17(16)2)19-15-25-28-21(14-20(23-3)26-22(19)28)24-9-12-27-10-5-4-6-11-27/h7-8,13-15,24H,4-6,9-12H2,1-3H3,(H,23,26)
InChIKeyMQCCUQBYIAHATR-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.95
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 137396375) has the molecular formula C22H30N6 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID137396375
Molecular FormulaC22H30N6
Molecular Weight378.52 g/mol
Exact Mass378.25
IUPAC Name3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCNc1cc(NCCN2CCCCC2)n2ncc(-c3ccc(C)c(C)c3)c2n1
InChIInChI=1S/C22H30N6/c1-16-7-8-18(13-17(16)2)19-15-25-28-21(14-20(23-3)26-22(19)28)24-9-12-27-10-5-4-6-11-27/h7-8,13-15,24H,4-6,9-12H2,1-3H3,(H,23,26)
InChIKeyMQCCUQBYIAHATR-UHFFFAOYSA-N
XLogP3.95
TPSA57.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 137396375) is 3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is CNc1cc(NCCN2CCCCC2)n2ncc(-c3ccc(C)c(C)c3)c2n1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is MQCCUQBYIAHATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6/c1-16-7-8-18(13-17(16)2)19-15-25-28-21(14-20(23-3)26-22(19)28)24-9-12-27-10-5-4-6-11-27/h7-8,13-15,24H,4-6,9-12H2,1-3H3,(H,23,26).
What are the key properties of 3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 378.52 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-5-N-methyl-7-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 137396375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).