5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C24H24F3N11O2S — CID 66597610

IUPAC5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1n[nH]c(Nc2ncc(SCC3CCC(n4cc(-c5ncnc6[nH]ccc56)cn4)CC3)cn2)n1
InChIInChI=1S/C22H23N11S.C2HF3O2/c1-3-16(33-10-15(7-30-33)19-18-5-6-23-20(18)27-12-26-19)4-2-14(1)11-34-17-8-24-21(25-9-17)31-22-28-13-29-32-22;3-2(4,5)1(6)7/h5-10,12-14,16H,1-4,11H2,(H,23,26,27)(H2,24,25,28,29,31,32);(H,6,7)
InChIKeyOFMUENFIOMHBAM-UHFFFAOYSA-N
MW587.59 g/mol
LogP4.63
Rot. Bonds7

About 5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 66597610) has the molecular formula C24H24F3N11O2S and a molecular weight of 587.59 g/mol. Its IUPAC name is 5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID66597610
Molecular FormulaC24H24F3N11O2S
Molecular Weight587.59 g/mol
Exact Mass587.18
IUPAC Name5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1n[nH]c(Nc2ncc(SCC3CCC(n4cc(-c5ncnc6[nH]ccc56)cn4)CC3)cn2)n1
InChIInChI=1S/C22H23N11S.C2HF3O2/c1-3-16(33-10-15(7-30-33)19-18-5-6-23-20(18)27-12-26-19)4-2-14(1)11-34-17-8-24-21(25-9-17)31-22-28-13-29-32-22;3-2(4,5)1(6)7/h5-10,12-14,16H,1-4,11H2,(H,23,26,27)(H2,24,25,28,29,31,32);(H,6,7)
InChIKeyOFMUENFIOMHBAM-UHFFFAOYSA-N
XLogP4.63
TPSA176.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 66597610) is 5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1n[nH]c(Nc2ncc(SCC3CCC(n4cc(-c5ncnc6[nH]ccc56)cn4)CC3)cn2)n1.
What is the InChIKey of 5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OFMUENFIOMHBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N11S.C2HF3O2/c1-3-16(33-10-15(7-30-33)19-18-5-6-23-20(18)27-12-26-19)4-2-14(1)11-34-17-8-24-21(25-9-17)31-22-28-13-29-32-22;3-2(4,5)1(6)7/h5-10,12-14,16H,1-4,11H2,(H,23,26,27)(H2,24,25,28,29,31,32);(H,6,7).
What are the key properties of 5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 587.59 g/mol, XLogP of 4.63, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-N-(1H-1,2,4-triazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66597610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).