2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C29H28N4O3 — CID 1441414

IUPAC2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1cc(CNc2cc(-c3ccccc3)nc3cc(-c4ccc(C)cc4)nn23)cc(OC)c1OC
InChIInChI=1S/C29H28N4O3/c1-19-10-12-22(13-11-19)24-17-28-31-23(21-8-6-5-7-9-21)16-27(33(28)32-24)30-18-20-14-25(34-2)29(36-4)26(15-20)35-3/h5-17,30H,18H2,1-4H3
InChIKeyIXPSGTBKFNGNQH-UHFFFAOYSA-N
MW480.57 g/mol
LogP6.01
Rot. Bonds8

About 2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 1441414) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID1441414
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1cc(CNc2cc(-c3ccccc3)nc3cc(-c4ccc(C)cc4)nn23)cc(OC)c1OC
InChIInChI=1S/C29H28N4O3/c1-19-10-12-22(13-11-19)24-17-28-31-23(21-8-6-5-7-9-21)16-27(33(28)32-24)30-18-20-14-25(34-2)29(36-4)26(15-20)35-3/h5-17,30H,18H2,1-4H3
InChIKeyIXPSGTBKFNGNQH-UHFFFAOYSA-N
XLogP6.01
TPSA69.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 1441414) is 2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is COc1cc(CNc2cc(-c3ccccc3)nc3cc(-c4ccc(C)cc4)nn23)cc(OC)c1OC.
What is the InChIKey of 2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is IXPSGTBKFNGNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-19-10-12-22(13-11-19)24-17-28-31-23(21-8-6-5-7-9-21)16-27(33(28)32-24)30-18-20-14-25(34-2)29(36-4)26(15-20)35-3/h5-17,30H,18H2,1-4H3.
What are the key properties of 2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 480.57 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 1441414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).