2-[3-methyl-4-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide

C22H23N7O — CID 130468714

IUPAC2-[3-methyl-4-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide
SMILESC=N/C(C)=C\C(=C/C)c1cn(CC(=O)Nc2ccc(-c3cncnc3)cn2)nc1C
InChIInChI=1S/C22H23N7O/c1-5-17(8-15(2)23-4)20-12-29(28-16(20)3)13-22(30)27-21-7-6-18(11-26-21)19-9-24-14-25-10-19/h5-12,14H,4,13H2,1-3H3,(H,26,27,30)/b15-8-,17-5+
InChIKeyMGPNLKPWDIOFLX-HCVYHFRHSA-N
MW401.47 g/mol
LogP3.69
Rot. Bonds7

About 2-[3-methyl-4-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide

2-[3-methyl-4-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide (PubChem CID 130468714) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[3-methyl-4-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[3-methyl-4-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide
PubChem CID130468714
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name2-[3-methyl-4-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide
SMILESC=N/C(C)=C\C(=C/C)c1cn(CC(=O)Nc2ccc(-c3cncnc3)cn2)nc1C
InChIInChI=1S/C22H23N7O/c1-5-17(8-15(2)23-4)20-12-29(28-16(20)3)13-22(30)27-21-7-6-18(11-26-21)19-9-24-14-25-10-19/h5-12,14H,4,13H2,1-3H3,(H,26,27,30)/b15-8-,17-5+
InChIKeyMGPNLKPWDIOFLX-HCVYHFRHSA-N
XLogP3.69
TPSA97.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide
CID 140941281
N-(5-pyrimidin-5-yl-2-pyridinyl)-2-[4-[(E)-5,5,5-trifluoro-4-methyliminopent-2-en-2-yl]imidazol-1-yl]acetamide
CID 139308555
2-[3,5-dimethyl-4-(6-methyl-3-pyridinyl)pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide
CID 161366452
ethane;N-[5-(4-methylphenyl)-2-pyridinyl]acetamide;molecular hydrogen
CID 145105834
2-(3,4-dimethylpyrazol-1-yl)-N-phenylacetamide
CID 166474091
N-[5-(5-fluoro-3-pyridinyl)-2-pyridinyl]propanamide
CID 118560751
N-(5-pyridin-4-yl-2-pyridinyl)acetamide
CID 102057434
2-(4-bromo-3-methylpyrazol-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 19517134
2-(4-bromo-3-methylpyrazol-1-yl)-N-prop-2-enylacetamide
CID 19517100
N-[5-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]-2-pyridinyl]-2-phenylacetamide
CID 155597466
N-(5-chloropyrazin-2-yl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 167751137
2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 19517187

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide?
The IUPAC name of 2-[3-methyl-4-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide (CID 130468714) is 2-[3-methyl-4-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[3-methyl-4-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[3-methyl-4-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide is C=N/C(C)=C\C(=C/C)c1cn(CC(=O)Nc2ccc(-c3cncnc3)cn2)nc1C.
What is the InChIKey of 2-[3-methyl-4-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide?
The InChIKey is MGPNLKPWDIOFLX-HCVYHFRHSA-N. The full InChI is InChI=1S/C22H23N7O/c1-5-17(8-15(2)23-4)20-12-29(28-16(20)3)13-22(30)27-21-7-6-18(11-26-21)19-9-24-14-25-10-19/h5-12,14H,4,13H2,1-3H3,(H,26,27,30)/b15-8-,17-5+.
What are the key properties of 2-[3-methyl-4-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide?
2-[3-methyl-4-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide has a molecular weight of 401.47 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-3-yl]pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide is sourced from PubChem (CID 130468714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).