5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen

C25H31N5O2 — CID 176581245

IUPAC5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen
SMILESCCc1cccc(-c2cnc(C(=O)[C@@H](C)CC)c(C(=O)NCCNc3ccncn3)c2)c1.[H][H]
InChIInChI=1S/C25H29N5O2.H2/c1-4-17(3)24(31)23-21(25(32)28-12-11-27-22-9-10-26-16-30-22)14-20(15-29-23)19-8-6-7-18(5-2)13-19;/h6-10,13-17H,4-5,11-12H2,1-3H3,(H,28,32)(H,26,27,30);1H/t17-;/m0./s1
InChIKeyPHLPMXLWFXTUJA-LMOVPXPDSA-N
MW433.56 g/mol
LogP4.42
Rot. Bonds10

About 5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen

5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen (PubChem CID 176581245) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen
PubChem CID176581245
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen
SMILESCCc1cccc(-c2cnc(C(=O)[C@@H](C)CC)c(C(=O)NCCNc3ccncn3)c2)c1.[H][H]
InChIInChI=1S/C25H29N5O2.H2/c1-4-17(3)24(31)23-21(25(32)28-12-11-27-22-9-10-26-16-30-22)14-20(15-29-23)19-8-6-7-18(5-2)13-19;/h6-10,13-17H,4-5,11-12H2,1-3H3,(H,28,32)(H,26,27,30);1H/t17-;/m0./s1
InChIKeyPHLPMXLWFXTUJA-LMOVPXPDSA-N
XLogP4.42
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.42
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-(2-methylpropanoyl)-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide
CID 176580045
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
ethane;methyl 5-(3-ethylphenyl)-3-methylpyridine-2-carboxylate;molecular hydrogen
CID 176579358
5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid
CID 176581566
1-[3-chloro-5-(3-ethylphenyl)-2-pyridinyl]ethanone
CID 176578359
3-acetamido-5-(3-ethylphenyl)pyridine-2-carboxylic acid;ethane
CID 176581887
tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate
CID 176581654
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
N-[5-(3-ethylphenyl)-2-methyl-3-pyridinyl]acetamide
CID 176577162

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen?
The IUPAC name of 5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen (CID 176581245) is 5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for 5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen?
The canonical SMILES for 5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen is CCc1cccc(-c2cnc(C(=O)[C@@H](C)CC)c(C(=O)NCCNc3ccncn3)c2)c1.[H][H].
What is the InChIKey of 5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen?
The InChIKey is PHLPMXLWFXTUJA-LMOVPXPDSA-N. The full InChI is InChI=1S/C25H29N5O2.H2/c1-4-17(3)24(31)23-21(25(32)28-12-11-27-22-9-10-26-16-30-22)14-20(15-29-23)19-8-6-7-18(5-2)13-19;/h6-10,13-17H,4-5,11-12H2,1-3H3,(H,28,32)(H,26,27,30);1H/t17-;/m0./s1.
What are the key properties of 5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen?
5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 433.56 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylphenyl)-2-[(2S)-2-methylbutanoyl]-N-[2-(pyrimidin-4-ylamino)ethyl]pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 176581245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).