N',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine

C26H31N5O — CID 3230082

IUPACN',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine
SMILESCCN(CC)CCCNc1cc(-c2ccccc2)nc2cc(-c3cccc(OC)c3)nn12
InChIInChI=1S/C26H31N5O/c1-4-30(5-2)16-10-15-27-25-18-23(20-11-7-6-8-12-20)28-26-19-24(29-31(25)26)21-13-9-14-22(17-21)32-3/h6-9,11-14,17-19,27H,4-5,10,15-16H2,1-3H3
InChIKeyDQYHIQBGJXCDEP-UHFFFAOYSA-N
MW429.57 g/mol
LogP5.22
Rot. Bonds10

About N',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine

N',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine (PubChem CID 3230082) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is N',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine
PubChem CID3230082
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC NameN',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine
SMILESCCN(CC)CCCNc1cc(-c2ccccc2)nc2cc(-c3cccc(OC)c3)nn12
InChIInChI=1S/C26H31N5O/c1-4-30(5-2)16-10-15-27-25-18-23(20-11-7-6-8-12-20)28-26-19-24(29-31(25)26)21-13-9-14-22(17-21)32-3/h6-9,11-14,17-19,27H,4-5,10,15-16H2,1-3H3
InChIKeyDQYHIQBGJXCDEP-UHFFFAOYSA-N
XLogP5.22
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethanol
CID 6487768
2-(3-fluorophenyl)-N-(2-methoxyethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3230053
N-(3-ethoxypropyl)-2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3230007
N-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3229916
7-(2-ethylpiperidin-1-yl)-2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine
CID 3230076
7-chloro-2-(3-methoxyphenyl)-5-propylpyrazolo[1,5-a]pyrimidine
CID 82269959
N-[2-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 71779752
2-(3-methoxyphenyl)-7-[(2S)-2-methylpiperidin-1-yl]-5-phenylpyrazolo[1,5-a]pyrimidine
CID 7440817
2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 1441414
7-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine
CID 7440837
4-N-[3-(dimethylamino)propyl]-2-N-(3-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936139
N-butyl-5-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 42877537

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine (CID 3230082) is N',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine is CCN(CC)CCCNc1cc(-c2ccccc2)nc2cc(-c3cccc(OC)c3)nn12.
What is the InChIKey of N',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine?
The InChIKey is DQYHIQBGJXCDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-4-30(5-2)16-10-15-27-25-18-23(20-11-7-6-8-12-20)28-26-19-24(29-31(25)26)21-13-9-14-22(17-21)32-3/h6-9,11-14,17-19,27H,4-5,10,15-16H2,1-3H3.
What are the key properties of N',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine?
N',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine has a molecular weight of 429.57 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]propane-1,3-diamine is sourced from PubChem (CID 3230082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).