3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile

C20H15FN6 — CID 58513505

IUPAC3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile
SMILESCNc1ccc(C#Cc2c(C)nc(N)nc2-c2cc(C#N)ccc2F)cn1
InChIInChI=1S/C20H15FN6/c1-12-15(6-3-13-5-8-18(24-2)25-11-13)19(27-20(23)26-12)16-9-14(10-22)4-7-17(16)21/h4-5,7-9,11H,1-2H3,(H,24,25)(H2,23,26,27)
InChIKeySRFQIMGFEWFASB-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.88
Rot. Bonds2

About 3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile

3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile (PubChem CID 58513505) has the molecular formula C20H15FN6 and a molecular weight of 358.38 g/mol. Its IUPAC name is 3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile
PubChem CID58513505
Molecular FormulaC20H15FN6
Molecular Weight358.38 g/mol
Exact Mass358.13
IUPAC Name3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile
SMILESCNc1ccc(C#Cc2c(C)nc(N)nc2-c2cc(C#N)ccc2F)cn1
InChIInChI=1S/C20H15FN6/c1-12-15(6-3-13-5-8-18(24-2)25-11-13)19(27-20(23)26-12)16-9-14(10-22)4-7-17(16)21/h4-5,7-9,11H,1-2H3,(H,24,25)(H2,23,26,27)
InChIKeySRFQIMGFEWFASB-UHFFFAOYSA-N
XLogP2.88
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(6-methoxy-3-pyridinyl)-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-2-amine
CID 143932920
N-[3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 143932961
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-[2-chloro-3-(trifluoromethyl)phenyl]-6-methylpyrimidin-2-amine
CID 58513325
5-[2-[6-(ethylamino)-3-pyridinyl]ethynyl]-4-methyl-6-(4-methylsulfonylphenyl)pyrimidin-2-amine
CID 58513551
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-quinoxalin-6-ylpyrimidin-2-amine
CID 58513154
5-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-2-chlorobenzoic acid
CID 58513553
3-[2,6-diamino-5-[2-(6-amino-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzonitrile
CID 58513540
N-[5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-2-pyridinyl]acetamide
CID 134260585
4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
CID 121486587
5-[2-(6-amino-3-pyridinyl)ethynyl]-4-methyl-6-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrimidin-2-amine
CID 58513326
6-(3,4,5-trifluoroanilino)pyridine-3-carbonitrile
CID 55119031
5-[2-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)ethynyl]-N-methylpyridin-2-amine
CID 58362477

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile?
The IUPAC name of 3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile (CID 58513505) is 3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile is CNc1ccc(C#Cc2c(C)nc(N)nc2-c2cc(C#N)ccc2F)cn1.
What is the InChIKey of 3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile?
The InChIKey is SRFQIMGFEWFASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6/c1-12-15(6-3-13-5-8-18(24-2)25-11-13)19(27-20(23)26-12)16-9-14(10-22)4-7-17(16)21/h4-5,7-9,11H,1-2H3,(H,24,25)(H2,23,26,27).
What are the key properties of 3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile?
3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile has a molecular weight of 358.38 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-methyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 58513505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).