3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine

C16H28FN3S — CID 105390310

IUPAC3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine
SMILESCCC(CSC)N(C)c1nccc(CNCC(C)C)c1F
InChIInChI=1S/C16H28FN3S/c1-6-14(11-21-5)20(4)16-15(17)13(7-8-19-16)10-18-9-12(2)3/h7-8,12,14,18H,6,9-11H2,1-5H3
InChIKeyXNBBWURRMGCVTN-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.54
Rot. Bonds9

About 3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine

3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine (PubChem CID 105390310) has the molecular formula C16H28FN3S and a molecular weight of 313.49 g/mol. Its IUPAC name is 3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine
PubChem CID105390310
Molecular FormulaC16H28FN3S
Molecular Weight313.49 g/mol
Exact Mass313.20
IUPAC Name3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine
SMILESCCC(CSC)N(C)c1nccc(CNCC(C)C)c1F
InChIInChI=1S/C16H28FN3S/c1-6-14(11-21-5)20(4)16-15(17)13(7-8-19-16)10-18-9-12(2)3/h7-8,12,14,18H,6,9-11H2,1-5H3
InChIKeyXNBBWURRMGCVTN-UHFFFAOYSA-N
XLogP3.54
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)-4-(propylaminomethyl)pyridin-2-amine
CID 105390476
N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine
CID 115987705
4-(ethylaminomethyl)-3-fluoro-N-methyl-N-(4-methylpentan-2-yl)pyridin-2-amine
CID 105389605
3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-enylpyridin-2-amine
CID 105390228
3-fluoro-4-[(2-methylpropylamino)methyl]-N,N-bis(prop-2-enyl)pyridin-2-amine
CID 105388723
3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(2-methylsulfonylethyl)pyridin-2-amine
CID 105390125
N-butan-2-yl-N-methyl-3-[(2-methylpropylamino)methyl]pyridin-2-amine
CID 62281070
N-butan-2-yl-4-[(cyclopropylamino)methyl]-3-fluoro-N-methylpyridin-2-amine
CID 105388956
4-[(cyclopropylamino)methyl]-3-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)pyridin-2-amine
CID 105390479
3-fluoro-N-methyl-4-(propylaminomethyl)-N-(1-thiophen-2-ylethyl)pyridin-2-amine
CID 105389308
[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-3-pyridinyl]methanol
CID 112663571
N-[(2-cyclobutyloxy-3-fluoro-4-pyridinyl)methyl]-2-methylpropan-1-amine
CID 105390709

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine?
The IUPAC name of 3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine (CID 105390310) is 3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine?
The canonical SMILES for 3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine is CCC(CSC)N(C)c1nccc(CNCC(C)C)c1F.
What is the InChIKey of 3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine?
The InChIKey is XNBBWURRMGCVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FN3S/c1-6-14(11-21-5)20(4)16-15(17)13(7-8-19-16)10-18-9-12(2)3/h7-8,12,14,18H,6,9-11H2,1-5H3.
What are the key properties of 3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine?
3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine has a molecular weight of 313.49 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1-methylsulfanylbutan-2-yl)pyridin-2-amine is sourced from PubChem (CID 105390310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).