(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

C14H17FN6OS — CID 8569133

IUPAC(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESC[C@@H](Sc1nc(N)nc(N)n1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C14H17FN6OS/c1-8(23-14-19-12(16)18-13(17)20-14)11(22)21(2)7-9-4-3-5-10(15)6-9/h3-6,8H,7H2,1-2H3,(H4,16,17,18,19,20)/t8-/m1/s1
InChIKeyMDBXBCOAQRRBJD-MRVPVSSYSA-N
MW336.40 g/mol
LogP1.31
Rot. Bonds5

About (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (PubChem CID 8569133) has the molecular formula C14H17FN6OS and a molecular weight of 336.40 g/mol. Its IUPAC name is (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
PubChem CID8569133
Molecular FormulaC14H17FN6OS
Molecular Weight336.40 g/mol
Exact Mass336.12
IUPAC Name(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESC[C@@H](Sc1nc(N)nc(N)n1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C14H17FN6OS/c1-8(23-14-19-12(16)18-13(17)20-14)11(22)21(2)7-9-4-3-5-10(15)6-9/h3-6,8H,7H2,1-2H3,(H4,16,17,18,19,20)/t8-/m1/s1
InChIKeyMDBXBCOAQRRBJD-MRVPVSSYSA-N
XLogP1.31
TPSA111.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
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methyl 2-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanylpropanoate
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N-[(3-fluorophenyl)methyl]-N-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
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2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
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CID 43028353
(2S)-N-[(3-fluorophenyl)methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 8522199
(2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylpropanamide
CID 8522992
2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 115179409
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (CID 8569133) is (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is C[C@@H](Sc1nc(N)nc(N)n1)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The InChIKey is MDBXBCOAQRRBJD-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H17FN6OS/c1-8(23-14-19-12(16)18-13(17)20-14)11(22)21(2)7-9-4-3-5-10(15)6-9/h3-6,8H,7H2,1-2H3,(H4,16,17,18,19,20)/t8-/m1/s1.
What are the key properties of (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide has a molecular weight of 336.40 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 8569133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).