[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone

C38H36N6O5S — CID 71466690

IUPAC[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4NCc4cccs4)CC3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC
InChIInChI=1S/C38H36N6O5S/c1-47-33-20-26(21-34(48-2)36(33)49-3)32-22-31(40-35-23-30(41-44(32)35)25-10-5-4-6-11-25)38(46)43-17-15-42(16-18-43)37(45)28-13-7-8-14-29(28)39-24-27-12-9-19-50-27/h4-14,19-23,39H,15-18,24H2,1-3H3
InChIKeyKFUIJMKWWLYYFD-UHFFFAOYSA-N
MW688.81 g/mol
LogP6.36
Rot. Bonds10

About [4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone

[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone (PubChem CID 71466690) has the molecular formula C38H36N6O5S and a molecular weight of 688.81 g/mol. Its IUPAC name is [4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone
PubChem CID71466690
Molecular FormulaC38H36N6O5S
Molecular Weight688.81 g/mol
Exact Mass688.25
IUPAC Name[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4NCc4cccs4)CC3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC
InChIInChI=1S/C38H36N6O5S/c1-47-33-20-26(21-34(48-2)36(33)49-3)32-22-31(40-35-23-30(41-44(32)35)25-10-5-4-6-11-25)38(46)43-17-15-42(16-18-43)37(45)28-13-7-8-14-29(28)39-24-27-12-9-19-50-27/h4-14,19-23,39H,15-18,24H2,1-3H3
InChIKeyKFUIJMKWWLYYFD-UHFFFAOYSA-N
XLogP6.36
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone?
The IUPAC name of [4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone (CID 71466690) is [4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone.
What is the SMILES notation for [4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone?
The canonical SMILES for [4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone is COc1cc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4NCc4cccs4)CC3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC.
What is the InChIKey of [4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone?
The InChIKey is KFUIJMKWWLYYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O5S/c1-47-33-20-26(21-34(48-2)36(33)49-3)32-22-31(40-35-23-30(41-44(32)35)25-10-5-4-6-11-25)38(46)43-17-15-42(16-18-43)37(45)28-13-7-8-14-29(28)39-24-27-12-9-19-50-27/h4-14,19-23,39H,15-18,24H2,1-3H3.
What are the key properties of [4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone?
[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone has a molecular weight of 688.81 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 71466690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).