5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

C18H22ClN5O — CID 56677028

IUPAC5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCCC(CC)Nc1cc(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIInChI=1S/C18H22ClN5O/c1-4-12(5-2)21-18-11-16(23-17-8-9-20-24(17)18)22-15-7-6-13(25-3)10-14(15)19/h6-12,21H,4-5H2,1-3H3,(H,22,23)
InChIKeyLHRKSJNQWAPZEB-UHFFFAOYSA-N
MW359.86 g/mol
LogP4.74
Rot. Bonds7

About 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 56677028) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID56677028
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCCC(CC)Nc1cc(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIInChI=1S/C18H22ClN5O/c1-4-12(5-2)21-18-11-16(23-17-8-9-20-24(17)18)22-15-7-6-13(25-3)10-14(15)19/h6-12,21H,4-5H2,1-3H3,(H,22,23)
InChIKeyLHRKSJNQWAPZEB-UHFFFAOYSA-N
XLogP4.74
TPSA63.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 54.74
H-Bond Donors ≤ 52
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-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 56677028) is 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is CCC(CC)Nc1cc(Nc2ccc(OC)cc2Cl)nc2ccnn12.
What is the InChIKey of 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is LHRKSJNQWAPZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-4-12(5-2)21-18-11-16(23-17-8-9-20-24(17)18)22-15-7-6-13(25-3)10-14(15)19/h6-12,21H,4-5H2,1-3H3,(H,22,23).
What are the key properties of 5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-(2-chloro-4-methoxyphenyl)-7-N-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 359.86 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 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-pentan-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 56677028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).