N'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine

C21H21N5O — CID 72546235

IUPACN'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
SMILESNCCNc1ccn2ncc(-c3cccc(OCc4ccccc4)c3)c2n1
InChIInChI=1S/C21H21N5O/c22-10-11-23-20-9-12-26-21(25-20)19(14-24-26)17-7-4-8-18(13-17)27-15-16-5-2-1-3-6-16/h1-9,12-14H,10-11,15,22H2,(H,23,25)
InChIKeyIBESYJMYJHCZDM-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.35
Rot. Bonds7

About N'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine

N'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine (PubChem CID 72546235) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is N'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
PubChem CID72546235
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC NameN'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
SMILESNCCNc1ccn2ncc(-c3cccc(OCc4ccccc4)c3)c2n1
InChIInChI=1S/C21H21N5O/c22-10-11-23-20-9-12-26-21(25-20)19(14-24-26)17-7-4-8-18(13-17)27-15-16-5-2-1-3-6-16/h1-9,12-14H,10-11,15,22H2,(H,23,25)
InChIKeyIBESYJMYJHCZDM-UHFFFAOYSA-N
XLogP3.35
TPSA77.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine?
The IUPAC name of N'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine (CID 72546235) is N'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine is NCCNc1ccn2ncc(-c3cccc(OCc4ccccc4)c3)c2n1.
What is the InChIKey of N'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine?
The InChIKey is IBESYJMYJHCZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c22-10-11-23-20-9-12-26-21(25-20)19(14-24-26)17-7-4-8-18(13-17)27-15-16-5-2-1-3-6-16/h1-9,12-14H,10-11,15,22H2,(H,23,25).
What are the key properties of N'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine?
N'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine has a molecular weight of 359.43 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine is sourced from PubChem (CID 72546235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).