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

C21H28ClN5O2 — CID 54754517

IUPAC5-N-(2-chloro-4-methoxyphenyl)-5-N-(methoxymethyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCCCN(CCC)c1cc(N(COC)c2ccc(OC)cc2Cl)nc2ccnn12
InChIInChI=1S/C21H28ClN5O2/c1-5-11-25(12-6-2)21-14-20(24-19-9-10-23-27(19)21)26(15-28-3)18-8-7-16(29-4)13-17(18)22/h7-10,13-14H,5-6,11-12,15H2,1-4H3
InChIKeyBHKGCOKSBGNTIE-UHFFFAOYSA-N
MW417.94 g/mol
LogP4.76
Rot. Bonds10

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

5-N-(2-chloro-4-methoxyphenyl)-5-N-(methoxymethyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 54754517) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 5-N-(2-chloro-4-methoxyphenyl)-5-N-(methoxymethyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-(2-chloro-4-methoxyphenyl)-5-N-(methoxymethyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID54754517
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name5-N-(2-chloro-4-methoxyphenyl)-5-N-(methoxymethyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCCCN(CCC)c1cc(N(COC)c2ccc(OC)cc2Cl)nc2ccnn12
InChIInChI=1S/C21H28ClN5O2/c1-5-11-25(12-6-2)21-14-20(24-19-9-10-23-27(19)21)26(15-28-3)18-8-7-16(29-4)13-17(18)22/h7-10,13-14H,5-6,11-12,15H2,1-4H3
InChIKeyBHKGCOKSBGNTIE-UHFFFAOYSA-N
XLogP4.76
TPSA55.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2-chloro-4-methoxyphenyl)-5-N-(methoxymethyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-(2-chloro-4-methoxyphenyl)-5-N-(methoxymethyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 54754517) is 5-N-(2-chloro-4-methoxyphenyl)-5-N-(methoxymethyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-(2-chloro-4-methoxyphenyl)-5-N-(methoxymethyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-(2-chloro-4-methoxyphenyl)-5-N-(methoxymethyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine is CCCN(CCC)c1cc(N(COC)c2ccc(OC)cc2Cl)nc2ccnn12.
What is the InChIKey of 5-N-(2-chloro-4-methoxyphenyl)-5-N-(methoxymethyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is BHKGCOKSBGNTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-5-11-25(12-6-2)21-14-20(24-19-9-10-23-27(19)21)26(15-28-3)18-8-7-16(29-4)13-17(18)22/h7-10,13-14H,5-6,11-12,15H2,1-4H3.
What are the key properties of 5-N-(2-chloro-4-methoxyphenyl)-5-N-(methoxymethyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-(2-chloro-4-methoxyphenyl)-5-N-(methoxymethyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 417.94 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-chloro-4-methoxyphenyl)-5-N-(methoxymethyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 54754517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).