5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine

C22H30ClN5O — CID 56663335

IUPAC5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCCCc1c(Nc2ccc(OC)cc2Cl)nc2ccnn2c1N(CCC)CCC
InChIInChI=1S/C22H30ClN5O/c1-5-8-17-21(25-19-10-9-16(29-4)15-18(19)23)26-20-11-12-24-28(20)22(17)27(13-6-2)14-7-3/h9-12,15H,5-8,13-14H2,1-4H3,(H,25,26)
InChIKeyQAVGICKBKCGFIE-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.71
Rot. Bonds10

About 5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine

5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 56663335) has the molecular formula C22H30ClN5O and a molecular weight of 415.97 g/mol. Its IUPAC name is 5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID56663335
Molecular FormulaC22H30ClN5O
Molecular Weight415.97 g/mol
Exact Mass415.21
IUPAC Name5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCCCc1c(Nc2ccc(OC)cc2Cl)nc2ccnn2c1N(CCC)CCC
InChIInChI=1S/C22H30ClN5O/c1-5-8-17-21(25-19-10-9-16(29-4)15-18(19)23)26-20-11-12-24-28(20)22(17)27(13-6-2)14-7-3/h9-12,15H,5-8,13-14H2,1-4H3,(H,25,26)
InChIKeyQAVGICKBKCGFIE-UHFFFAOYSA-N
XLogP5.71
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 56663335) is 5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine is CCCc1c(Nc2ccc(OC)cc2Cl)nc2ccnn2c1N(CCC)CCC.
What is the InChIKey of 5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is QAVGICKBKCGFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O/c1-5-8-17-21(25-19-10-9-16(29-4)15-18(19)23)26-20-11-12-24-28(20)22(17)27(13-6-2)14-7-3/h9-12,15H,5-8,13-14H2,1-4H3,(H,25,26).
What are the key properties of 5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 415.97 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-chloro-4-methoxyphenyl)-7-N,7-N,6-tripropylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 56663335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).