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

C38H36N6O6 — CID 71466692

IUPAC[2-(furan-2-ylmethylamino)phenyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4NCc4ccco4)CC3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC
InChIInChI=1S/C38H36N6O6/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
InChIKeyDOIMEWNEZLGWQF-UHFFFAOYSA-N
MW672.74 g/mol
LogP5.89
Rot. Bonds10

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

[2-(furan-2-ylmethylamino)phenyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone (PubChem CID 71466692) has the molecular formula C38H36N6O6 and a molecular weight of 672.74 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)phenyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)phenyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
PubChem CID71466692
Molecular FormulaC38H36N6O6
Molecular Weight672.74 g/mol
Exact Mass672.27
IUPAC Name[2-(furan-2-ylmethylamino)phenyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4NCc4ccco4)CC3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC
InChIInChI=1S/C38H36N6O6/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
InChIKeyDOIMEWNEZLGWQF-UHFFFAOYSA-N
XLogP5.89
TPSA123.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)phenyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(furan-2-ylmethylamino)phenyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone (CID 71466692) is [2-(furan-2-ylmethylamino)phenyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(furan-2-ylmethylamino)phenyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(furan-2-ylmethylamino)phenyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone is COc1cc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4NCc4ccco4)CC3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC.
What is the InChIKey of [2-(furan-2-ylmethylamino)phenyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?
The InChIKey is DOIMEWNEZLGWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O6/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 [2-(furan-2-ylmethylamino)phenyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?
[2-(furan-2-ylmethylamino)phenyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone has a molecular weight of 672.74 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)phenyl]-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 71466692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).