2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C15H17F3N6OS — CID 157023382

IUPAC2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCSc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C15H17F3N6OS/c1-26-14-21-11-8-24(13(25)15(16,17)18)7-10(11)12(22-14)23-5-4-20-9(6-23)2-3-19/h9,20H,2,4-8H2,1H3/t9-/m0/s1
InChIKeyDORNILFWIKTEGP-VIFPVBQESA-N
MW386.40 g/mol
LogP1.29
Rot. Bonds3

About 2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 157023382) has the molecular formula C15H17F3N6OS and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID157023382
Molecular FormulaC15H17F3N6OS
Molecular Weight386.40 g/mol
Exact Mass386.11
IUPAC Name2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCSc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C15H17F3N6OS/c1-26-14-21-11-8-24(13(25)15(16,17)18)7-10(11)12(22-14)23-5-4-20-9(6-23)2-3-19/h9,20H,2,4-8H2,1H3/t9-/m0/s1
InChIKeyDORNILFWIKTEGP-VIFPVBQESA-N
XLogP1.29
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 157023382) is 2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CSc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is DORNILFWIKTEGP-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17F3N6OS/c1-26-14-21-11-8-24(13(25)15(16,17)18)7-10(11)12(22-14)23-5-4-20-9(6-23)2-3-19/h9,20H,2,4-8H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 386.40 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 157023382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).