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

C35H30N6O3 — CID 71466980

IUPAC[4-(2,7-diphenylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)phenyl]methanone
SMILESO=C(c1cc(-c2ccccc2)n2nc(-c3ccccc3)cc2n1)N1CCN(C(=O)c2ccccc2NCc2ccco2)CC1
InChIInChI=1S/C35H30N6O3/c42-34(28-15-7-8-16-29(28)36-24-27-14-9-21-44-27)39-17-19-40(20-18-39)35(43)31-22-32(26-12-5-2-6-13-26)41-33(37-31)23-30(38-41)25-10-3-1-4-11-25/h1-16,21-23,36H,17-20,24H2
InChIKeyLGMSJODZCUYCTI-UHFFFAOYSA-N
MW582.66 g/mol
LogP5.87
Rot. Bonds7

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

[4-(2,7-diphenylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)phenyl]methanone (PubChem CID 71466980) has the molecular formula C35H30N6O3 and a molecular weight of 582.66 g/mol. Its IUPAC name is [4-(2,7-diphenylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(2,7-diphenylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)phenyl]methanone
PubChem CID71466980
Molecular FormulaC35H30N6O3
Molecular Weight582.66 g/mol
Exact Mass582.24
IUPAC Name[4-(2,7-diphenylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)phenyl]methanone
SMILESO=C(c1cc(-c2ccccc2)n2nc(-c3ccccc3)cc2n1)N1CCN(C(=O)c2ccccc2NCc2ccco2)CC1
InChIInChI=1S/C35H30N6O3/c42-34(28-15-7-8-16-29(28)36-24-27-14-9-21-44-27)39-17-19-40(20-18-39)35(43)31-22-32(26-12-5-2-6-13-26)41-33(37-31)23-30(38-41)25-10-3-1-4-11-25/h1-16,21-23,36H,17-20,24H2
InChIKeyLGMSJODZCUYCTI-UHFFFAOYSA-N
XLogP5.87
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2,7-diphenylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)phenyl]methanone?
The IUPAC name of [4-(2,7-diphenylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)phenyl]methanone (CID 71466980) is [4-(2,7-diphenylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)phenyl]methanone.
What is the SMILES notation for [4-(2,7-diphenylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)phenyl]methanone?
The canonical SMILES for [4-(2,7-diphenylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)phenyl]methanone is O=C(c1cc(-c2ccccc2)n2nc(-c3ccccc3)cc2n1)N1CCN(C(=O)c2ccccc2NCc2ccco2)CC1.
What is the InChIKey of [4-(2,7-diphenylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)phenyl]methanone?
The InChIKey is LGMSJODZCUYCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N6O3/c42-34(28-15-7-8-16-29(28)36-24-27-14-9-21-44-27)39-17-19-40(20-18-39)35(43)31-22-32(26-12-5-2-6-13-26)41-33(37-31)23-30(38-41)25-10-3-1-4-11-25/h1-16,21-23,36H,17-20,24H2.
What are the key properties of [4-(2,7-diphenylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)phenyl]methanone?
[4-(2,7-diphenylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)phenyl]methanone has a molecular weight of 582.66 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,7-diphenylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperazin-1-yl]-[2-(furan-2-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 71466980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).