5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine

C21H21N5O2S — CID 58513551

IUPAC5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCCNc1ccc(C#Cc2c(C)nc(N)nc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C21H21N5O2S/c1-4-23-19-12-6-15(13-24-19)5-11-18-14(2)25-21(22)26-20(18)16-7-9-17(10-8-16)29(3,27)28/h6-10,12-13H,4H2,1-3H3,(H,23,24)(H2,22,25,26)
InChIKeyYELBFJYJKIUKJQ-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.66
Rot. Bonds4

About 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine

5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 58513551) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine
PubChem CID58513551
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCCNc1ccc(C#Cc2c(C)nc(N)nc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C21H21N5O2S/c1-4-23-19-12-6-15(13-24-19)5-11-18-14(2)25-21(22)26-20(18)16-7-9-17(10-8-16)29(3,27)28/h6-10,12-13H,4H2,1-3H3,(H,23,24)(H2,22,25,26)
InChIKeyYELBFJYJKIUKJQ-UHFFFAOYSA-N
XLogP2.66
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(ethylamino)-3-pyridinyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine
CID 70671765
N-[5-[2-amino-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-yl]-2-pyridinyl]acetamide
CID 70671660
methyl 4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]benzoate
CID 58513426
5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 58513514
5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-N,N-diethyl-2-fluorobenzamide
CID 58513217
5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid
CID 58513553
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-quinoxalin-6-ylpyrimidin-2-amine
CID 58513154
3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile
CID 58513505
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-(1,3-benzodioxol-5-yl)-6-methylpyrimidin-2-amine
CID 58513218
4-ethyl-5-[2-[6-methyl-5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]ethynyl]-6-phenylpyrimidin-2-amine
CID 161281784
N-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 143932961
4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-5-amine
CID 82485984

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine (CID 58513551) is 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine is CCNc1ccc(C#Cc2c(C)nc(N)nc2-c2ccc(S(C)(=O)=O)cc2)cn1.
What is the InChIKey of 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is YELBFJYJKIUKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-4-23-19-12-6-15(13-24-19)5-11-18-14(2)25-21(22)26-20(18)16-7-9-17(10-8-16)29(3,27)28/h6-10,12-13H,4H2,1-3H3,(H,23,24)(H2,22,25,26).
What are the key properties of 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine?
5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 407.50 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 58513551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).