5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide

C24H27N5O2 — CID 176580045

IUPAC5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide
SMILESCCc1cccc(-c2cnc(C(=O)C(C)C)c(C(=O)NCCNc3ccncn3)c2)c1
InChIInChI=1S/C24H27N5O2/c1-4-17-6-5-7-18(12-17)19-13-20(22(28-14-19)23(30)16(2)3)24(31)27-11-10-26-21-8-9-25-15-29-21/h5-9,12-16H,4,10-11H2,1-3H3,(H,27,31)(H,25,26,29)
InChIKeyDZKYCRPIHAHQEZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.78
Rot. Bonds9

About 5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide

5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide (PubChem CID 176580045) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide
PubChem CID176580045
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide
SMILESCCc1cccc(-c2cnc(C(=O)C(C)C)c(C(=O)NCCNc3ccncn3)c2)c1
InChIInChI=1S/C24H27N5O2/c1-4-17-6-5-7-18(12-17)19-13-20(22(28-14-19)23(30)16(2)3)24(31)27-11-10-26-21-8-9-25-15-29-21/h5-9,12-16H,4,10-11H2,1-3H3,(H,27,31)(H,25,26,29)
InChIKeyDZKYCRPIHAHQEZ-UHFFFAOYSA-N
XLogP3.78
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen
CID 176581245
5-(3-ethylphenyl)-2-propanoyl-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide
CID 176581913
methyl 5-(3-ethylphenyl)-3-(propan-2-ylamino)pyridine-2-carboxylate
CID 177118718
1-[2-acetyl-5-(3-ethylphenyl)-3-pyridinyl]ethanone
CID 176581839
5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid
CID 176581566
1-[3-[(3-ethyloxetan-3-yl)amino]-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one
CID 176578205
2-(benzylamino)-N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]acetamide
CID 176582208
2-[cyclopropyl(methyl)amino]-N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]acetamide
CID 176578343
N-[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]-2-[(1-methylimidazol-4-yl)methylamino]acetamide
CID 176577437
3-acetamido-5-(3-ethylphenyl)pyridine-2-carboxylic acid;ethane
CID 176581887
1-[3-amino-5-(3-ethylphenyl)-2-pyridinyl]-2-methylpropan-1-one;N-(1-cyclohexyl-3-methyl-2-oxobutyl)-2,2-dimethylpropanamide;ethane
CID 176578543
1-[3-chloro-5-(3-ethylphenyl)-2-pyridinyl]ethanone
CID 176578359

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide (CID 176580045) is 5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide is CCc1cccc(-c2cnc(C(=O)C(C)C)c(C(=O)NCCNc3ccncn3)c2)c1.
What is the InChIKey of 5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide?
The InChIKey is DZKYCRPIHAHQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-4-17-6-5-7-18(12-17)19-13-20(22(28-14-19)23(30)16(2)3)24(31)27-11-10-26-21-8-9-25-15-29-21/h5-9,12-16H,4,10-11H2,1-3H3,(H,27,31)(H,25,26,29).
What are the key properties of 5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide?
5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylphenyl)-2-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 176580045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).