(2-anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone

C37H33N7O4 — CID 127033357

IUPAC(2-anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccnc4Nc4ccccc4)CC3)nc3cc(-c4ccccc4)nn23)cc1OC
InChIInChI=1S/C37H33N7O4/c1-47-32-16-15-26(22-33(32)48-2)31-23-30(40-34-24-29(41-44(31)34)25-10-5-3-6-11-25)37(46)43-20-18-42(19-21-43)36(45)28-14-9-17-38-35(28)39-27-12-7-4-8-13-27/h3-17,22-24H,18-21H2,1-2H3,(H,38,39)
InChIKeyFNLHYQCZQWGKTG-UHFFFAOYSA-N
MW639.72 g/mol
LogP5.82
Rot. Bonds8

About (2-anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone

(2-anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone (PubChem CID 127033357) has the molecular formula C37H33N7O4 and a molecular weight of 639.72 g/mol. Its IUPAC name is (2-anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
PubChem CID127033357
Molecular FormulaC37H33N7O4
Molecular Weight639.72 g/mol
Exact Mass639.26
IUPAC Name(2-anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccnc4Nc4ccccc4)CC3)nc3cc(-c4ccccc4)nn23)cc1OC
InChIInChI=1S/C37H33N7O4/c1-47-32-16-15-26(22-33(32)48-2)31-23-30(40-34-24-29(41-44(31)34)25-10-5-3-6-11-25)37(46)43-20-18-42(19-21-43)36(45)28-14-9-17-38-35(28)39-27-12-7-4-8-13-27/h3-17,22-24H,18-21H2,1-2H3,(H,38,39)
InChIKeyFNLHYQCZQWGKTG-UHFFFAOYSA-N
XLogP5.82
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (2-anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone (CID 127033357) is (2-anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccnc4Nc4ccccc4)CC3)nc3cc(-c4ccccc4)nn23)cc1OC.
What is the InChIKey of (2-anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?
The InChIKey is FNLHYQCZQWGKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N7O4/c1-47-32-16-15-26(22-33(32)48-2)31-23-30(40-34-24-29(41-44(31)34)25-10-5-3-6-11-25)37(46)43-20-18-42(19-21-43)36(45)28-14-9-17-38-35(28)39-27-12-7-4-8-13-27/h3-17,22-24H,18-21H2,1-2H3,(H,38,39).
What are the key properties of (2-anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?
(2-anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone has a molecular weight of 639.72 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 127033357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).