(1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol

C16H18F5N5OS — CID 134611491

IUPAC(1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol
SMILESCc1cc(N[C@H](c2ccc(S(F)(F)(F)(F)F)cc2)C(C)(C)O)n2ncnc2n1
InChIInChI=1S/C16H18F5N5OS/c1-10-8-13(26-15(24-10)22-9-23-26)25-14(16(2,3)27)11-4-6-12(7-5-11)28(17,18,19,20)21/h4-9,14,25,27H,1-3H3/t14-/m1/s1
InChIKeyWSNPDBALQKHPAO-CQSZACIVSA-N
MW423.41 g/mol
LogP5.01
Rot. Bonds5

About (1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol

(1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol (PubChem CID 134611491) has the molecular formula C16H18F5N5OS and a molecular weight of 423.41 g/mol. Its IUPAC name is (1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name(1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol
PubChem CID134611491
Molecular FormulaC16H18F5N5OS
Molecular Weight423.41 g/mol
Exact Mass423.12
IUPAC Name(1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol
SMILESCc1cc(N[C@H](c2ccc(S(F)(F)(F)(F)F)cc2)C(C)(C)O)n2ncnc2n1
InChIInChI=1S/C16H18F5N5OS/c1-10-8-13(26-15(24-10)22-9-23-26)25-14(16(2,3)27)11-4-6-12(7-5-11)28(17,18,19,20)21/h4-9,14,25,27H,1-3H3/t14-/m1/s1
InChIKeyWSNPDBALQKHPAO-CQSZACIVSA-N
XLogP5.01
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol?
The IUPAC name of (1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol (CID 134611491) is (1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol.
What is the SMILES notation for (1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol?
The canonical SMILES for (1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol is Cc1cc(N[C@H](c2ccc(S(F)(F)(F)(F)F)cc2)C(C)(C)O)n2ncnc2n1.
What is the InChIKey of (1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol?
The InChIKey is WSNPDBALQKHPAO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18F5N5OS/c1-10-8-13(26-15(24-10)22-9-23-26)25-14(16(2,3)27)11-4-6-12(7-5-11)28(17,18,19,20)21/h4-9,14,25,27H,1-3H3/t14-/m1/s1.
What are the key properties of (1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol?
(1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol has a molecular weight of 423.41 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol is sourced from PubChem (CID 134611491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).