5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H18ClF2N9OS — CID 144558039

IUPAC5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCSC(F)(F)CN(Cc1nn2ccc(Cl)c2c(=O)n1Cc1ccccn1)c1ncnc2nc[nH]c12
InChIInChI=1S/C21H18ClF2N9OS/c1-35-21(23,24)10-31(19-16-18(27-11-26-16)28-12-29-19)9-15-30-33-7-5-14(22)17(33)20(34)32(15)8-13-4-2-3-6-25-13/h2-7,11-12H,8-10H2,1H3,(H,26,27,28,29)
InChIKeyMVHXAWPYZPVXEH-UHFFFAOYSA-N
MW517.95 g/mol
LogP3.22
Rot. Bonds8

About 5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 144558039) has the molecular formula C21H18ClF2N9OS and a molecular weight of 517.95 g/mol. Its IUPAC name is 5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID144558039
Molecular FormulaC21H18ClF2N9OS
Molecular Weight517.95 g/mol
Exact Mass517.10
IUPAC Name5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCSC(F)(F)CN(Cc1nn2ccc(Cl)c2c(=O)n1Cc1ccccn1)c1ncnc2nc[nH]c12
InChIInChI=1S/C21H18ClF2N9OS/c1-35-21(23,24)10-31(19-16-18(27-11-26-16)28-12-29-19)9-15-30-33-7-5-14(22)17(33)20(34)32(15)8-13-4-2-3-6-25-13/h2-7,11-12H,8-10H2,1H3,(H,26,27,28,29)
InChIKeyMVHXAWPYZPVXEH-UHFFFAOYSA-N
XLogP3.22
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.95
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 144558039) is 5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is CSC(F)(F)CN(Cc1nn2ccc(Cl)c2c(=O)n1Cc1ccccn1)c1ncnc2nc[nH]c12.
What is the InChIKey of 5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is MVHXAWPYZPVXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N9OS/c1-35-21(23,24)10-31(19-16-18(27-11-26-16)28-12-29-19)9-15-30-33-7-5-14(22)17(33)20(34)32(15)8-13-4-2-3-6-25-13/h2-7,11-12H,8-10H2,1H3,(H,26,27,28,29).
What are the key properties of 5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 517.95 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 144558039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).