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

C38H35N7O5 — CID 127033084

IUPAC[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone
SMILESCOc1ccc(Nc2ncccc2C(=O)N2CCN(C(=O)c3cc(-c4ccc(OC)c(OC)c4)n4nc(-c5ccccc5)cc4n3)CC2)cc1
InChIInChI=1S/C38H35N7O5/c1-48-28-14-12-27(13-15-28)40-36-29(10-7-17-39-36)37(46)43-18-20-44(21-19-43)38(47)31-23-32(26-11-16-33(49-2)34(22-26)50-3)45-35(41-31)24-30(42-45)25-8-5-4-6-9-25/h4-17,22-24H,18-21H2,1-3H3,(H,39,40)
InChIKeyMHYRHSBGZXJLLU-UHFFFAOYSA-N
MW669.74 g/mol
LogP5.83
Rot. Bonds9

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

[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone (PubChem CID 127033084) has the molecular formula C38H35N7O5 and a molecular weight of 669.74 g/mol. Its IUPAC name is [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone
PubChem CID127033084
Molecular FormulaC38H35N7O5
Molecular Weight669.74 g/mol
Exact Mass669.27
IUPAC Name[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone
SMILESCOc1ccc(Nc2ncccc2C(=O)N2CCN(C(=O)c3cc(-c4ccc(OC)c(OC)c4)n4nc(-c5ccccc5)cc4n3)CC2)cc1
InChIInChI=1S/C38H35N7O5/c1-48-28-14-12-27(13-15-28)40-36-29(10-7-17-39-36)37(46)43-18-20-44(21-19-43)38(47)31-23-32(26-11-16-33(49-2)34(22-26)50-3)45-35(41-31)24-30(42-45)25-8-5-4-6-9-25/h4-17,22-24H,18-21H2,1-3H3,(H,39,40)
InChIKeyMHYRHSBGZXJLLU-UHFFFAOYSA-N
XLogP5.83
TPSA123.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.74
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone?
The IUPAC name of [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone (CID 127033084) is [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone?
The canonical SMILES for [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone is COc1ccc(Nc2ncccc2C(=O)N2CCN(C(=O)c3cc(-c4ccc(OC)c(OC)c4)n4nc(-c5ccccc5)cc4n3)CC2)cc1.
What is the InChIKey of [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone?
The InChIKey is MHYRHSBGZXJLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N7O5/c1-48-28-14-12-27(13-15-28)40-36-29(10-7-17-39-36)37(46)43-18-20-44(21-19-43)38(47)31-23-32(26-11-16-33(49-2)34(22-26)50-3)45-35(41-31)24-30(42-45)25-8-5-4-6-9-25/h4-17,22-24H,18-21H2,1-3H3,(H,39,40).
What are the key properties of [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone?
[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone has a molecular weight of 669.74 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone is sourced from PubChem (CID 127033084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).