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

C40H39N7O7 — CID 127031038

IUPAC[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccnc4Nc4cc(OC)c(OC)c(OC)c4)CC3)nc3cc(-c4ccccc4)nn23)cc1OC
InChIInChI=1S/C40H39N7O7/c1-50-32-14-13-26(20-33(32)51-2)31-23-30(43-36-24-29(44-47(31)36)25-10-7-6-8-11-25)40(49)46-18-16-45(17-19-46)39(48)28-12-9-15-41-38(28)42-27-21-34(52-3)37(54-5)35(22-27)53-4/h6-15,20-24H,16-19H2,1-5H3,(H,41,42)
InChIKeyMJZBXGRHNZDPAW-UHFFFAOYSA-N
MW729.79 g/mol
LogP5.84
Rot. Bonds11

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

[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone (PubChem CID 127031038) has the molecular formula C40H39N7O7 and a molecular weight of 729.79 g/mol. Its IUPAC name is [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone
PubChem CID127031038
Molecular FormulaC40H39N7O7
Molecular Weight729.79 g/mol
Exact Mass729.29
IUPAC Name[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccnc4Nc4cc(OC)c(OC)c(OC)c4)CC3)nc3cc(-c4ccccc4)nn23)cc1OC
InChIInChI=1S/C40H39N7O7/c1-50-32-14-13-26(20-33(32)51-2)31-23-30(43-36-24-29(44-47(31)36)25-10-7-6-8-11-25)40(49)46-18-16-45(17-19-46)39(48)28-12-9-15-41-38(28)42-27-21-34(52-3)37(54-5)35(22-27)53-4/h6-15,20-24H,16-19H2,1-5H3,(H,41,42)
InChIKeyMJZBXGRHNZDPAW-UHFFFAOYSA-N
XLogP5.84
TPSA141.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.79
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Related Compounds

N-(2-acetamidoethyl)-3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 11352629
N-(3-(dimethylamino)propyl)-3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 11397993
N-methyl-2-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 11419098
N-(2-(dimethylamino)ethyl)-3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 11443236
N-(2-aminoethyl)-3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 11465388
(3-{5-Methyl-2-[(3,4,5-trimethoxyphenyl)-amino]imidazo[5,1-f][1,2,4]triazin-7-yl}phenyl)(phenyl)-methanone
CID 11466081
N-(4-(dimethylamino)butyl)-3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzamide
CID 44410982
N-(3-aminopropyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411002
N-(cyanomethyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411003
N-(2-cyanoethyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411010
N-(2-aminoethyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411292
N-(2-(dimethylamino)ethyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411423

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-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone?
The IUPAC name of [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone (CID 127031038) is [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-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-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone?
The canonical SMILES for [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccnc4Nc4cc(OC)c(OC)c(OC)c4)CC3)nc3cc(-c4ccccc4)nn23)cc1OC.
What is the InChIKey of [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone?
The InChIKey is MJZBXGRHNZDPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N7O7/c1-50-32-14-13-26(20-33(32)51-2)31-23-30(43-36-24-29(44-47(31)36)25-10-7-6-8-11-25)40(49)46-18-16-45(17-19-46)39(48)28-12-9-15-41-38(28)42-27-21-34(52-3)37(54-5)35(22-27)53-4/h6-15,20-24H,16-19H2,1-5H3,(H,41,42).
What are the key properties of [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone?
[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone has a molecular weight of 729.79 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 12 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-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone is sourced from PubChem (CID 127031038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).