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

C22H30ClN5O — CID 56659877

IUPAC5-N-(2-chloro-4-methoxyphenyl)-6-propan-2-yl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCCCN(CCC)c1c(C(C)C)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIInChI=1S/C22H30ClN5O/c1-6-12-27(13-7-2)22-20(15(3)4)21(26-19-10-11-24-28(19)22)25-18-9-8-16(29-5)14-17(18)23/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,25,26)
InChIKeyQTXKJGGSBVGJTE-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.88
Rot. Bonds9

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

5-N-(2-chloro-4-methoxyphenyl)-6-propan-2-yl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 56659877) has the molecular formula C22H30ClN5O and a molecular weight of 415.97 g/mol. Its IUPAC name is 5-N-(2-chloro-4-methoxyphenyl)-6-propan-2-yl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-(2-chloro-4-methoxyphenyl)-6-propan-2-yl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID56659877
Molecular FormulaC22H30ClN5O
Molecular Weight415.97 g/mol
Exact Mass415.21
IUPAC Name5-N-(2-chloro-4-methoxyphenyl)-6-propan-2-yl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCCCN(CCC)c1c(C(C)C)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIInChI=1S/C22H30ClN5O/c1-6-12-27(13-7-2)22-20(15(3)4)21(26-19-10-11-24-28(19)22)25-18-9-8-16(29-5)14-17(18)23/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,25,26)
InChIKeyQTXKJGGSBVGJTE-UHFFFAOYSA-N
XLogP5.88
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.88
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)-6-propan-2-yl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-(2-chloro-4-methoxyphenyl)-6-propan-2-yl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 56659877) is 5-N-(2-chloro-4-methoxyphenyl)-6-propan-2-yl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-(2-chloro-4-methoxyphenyl)-6-propan-2-yl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-(2-chloro-4-methoxyphenyl)-6-propan-2-yl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine is CCCN(CCC)c1c(C(C)C)c(Nc2ccc(OC)cc2Cl)nc2ccnn12.
What is the InChIKey of 5-N-(2-chloro-4-methoxyphenyl)-6-propan-2-yl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is QTXKJGGSBVGJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O/c1-6-12-27(13-7-2)22-20(15(3)4)21(26-19-10-11-24-28(19)22)25-18-9-8-16(29-5)14-17(18)23/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,25,26).
What are the key properties of 5-N-(2-chloro-4-methoxyphenyl)-6-propan-2-yl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-(2-chloro-4-methoxyphenyl)-6-propan-2-yl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 415.97 g/mol, XLogP of 5.88, 9 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)-6-propan-2-yl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 56659877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).