6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine

C23H33N5S — CID 69455415

IUPAC6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCCCN(CCC)c1c(C)c(Nc2ccc(C(C)C)cc2SC)nc2ccnn12
InChIInChI=1S/C23H33N5S/c1-7-13-27(14-8-2)23-17(5)22(26-21-11-12-24-28(21)23)25-19-10-9-18(16(3)4)15-20(19)29-6/h9-12,15-16H,7-8,13-14H2,1-6H3,(H,25,26)
InChIKeyGJWBAPNTHUMOQT-UHFFFAOYSA-N
MW411.62 g/mol
LogP6.25
Rot. Bonds9

About 6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine

6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 69455415) has the molecular formula C23H33N5S and a molecular weight of 411.62 g/mol. Its IUPAC name is 6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID69455415
Molecular FormulaC23H33N5S
Molecular Weight411.62 g/mol
Exact Mass411.25
IUPAC Name6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCCCN(CCC)c1c(C)c(Nc2ccc(C(C)C)cc2SC)nc2ccnn12
InChIInChI=1S/C23H33N5S/c1-7-13-27(14-8-2)23-17(5)22(26-21-11-12-24-28(21)23)25-19-10-9-18(16(3)4)15-20(19)29-6/h9-12,15-16H,7-8,13-14H2,1-6H3,(H,25,26)
InChIKeyGJWBAPNTHUMOQT-UHFFFAOYSA-N
XLogP6.25
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.62
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 69455415) is 6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine is CCCN(CCC)c1c(C)c(Nc2ccc(C(C)C)cc2SC)nc2ccnn12.
What is the InChIKey of 6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is GJWBAPNTHUMOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5S/c1-7-13-27(14-8-2)23-17(5)22(26-21-11-12-24-28(21)23)25-19-10-9-18(16(3)4)15-20(19)29-6/h9-12,15-16H,7-8,13-14H2,1-6H3,(H,25,26).
What are the key properties of 6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 411.62 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 69455415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).