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

C36H32N6O3S — CID 71467058

IUPAC[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4NCc4cccs4)CC3)nc3cc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C36H32N6O3S/c1-45-27-15-13-26(14-16-27)33-22-32(38-34-23-31(39-42(33)34)25-8-3-2-4-9-25)36(44)41-19-17-40(18-20-41)35(43)29-11-5-6-12-30(29)37-24-28-10-7-21-46-28/h2-16,21-23,37H,17-20,24H2,1H3
InChIKeyLJYBNQKENKUSRV-UHFFFAOYSA-N
MW628.76 g/mol
LogP6.34
Rot. Bonds8

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

[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone (PubChem CID 71467058) has the molecular formula C36H32N6O3S and a molecular weight of 628.76 g/mol. Its IUPAC name is [4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone
PubChem CID71467058
Molecular FormulaC36H32N6O3S
Molecular Weight628.76 g/mol
Exact Mass628.23
IUPAC Name[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4NCc4cccs4)CC3)nc3cc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C36H32N6O3S/c1-45-27-15-13-26(14-16-27)33-22-32(38-34-23-31(39-42(33)34)25-8-3-2-4-9-25)36(44)41-19-17-40(18-20-41)35(43)29-11-5-6-12-30(29)37-24-28-10-7-21-46-28/h2-16,21-23,37H,17-20,24H2,1H3
InChIKeyLJYBNQKENKUSRV-UHFFFAOYSA-N
XLogP6.34
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.76
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone?
The IUPAC name of [4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone (CID 71467058) is [4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone.
What is the SMILES notation for [4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone?
The canonical SMILES for [4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4NCc4cccs4)CC3)nc3cc(-c4ccccc4)nn23)cc1.
What is the InChIKey of [4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone?
The InChIKey is LJYBNQKENKUSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O3S/c1-45-27-15-13-26(14-16-27)33-22-32(38-34-23-31(39-42(33)34)25-8-3-2-4-9-25)36(44)41-19-17-40(18-20-41)35(43)29-11-5-6-12-30(29)37-24-28-10-7-21-46-28/h2-16,21-23,37H,17-20,24H2,1H3.
What are the key properties of [4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone?
[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone has a molecular weight of 628.76 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(thiophen-2-ylmethylamino)phenyl]methanone is sourced from PubChem (CID 71467058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).