tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid

C26H28ClF3N8O4S — CID 162309067

IUPACtert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N(C)C(=O)OC(C)(C)C)C3)c2c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27ClN8O2S.C2HF3O2/c1-6-15-18(25)17-20(29-15)30-22(36-14-9-16-19(28-10-14)27-8-7-26-16)31-21(17)33-11-13(12-33)32(5)23(34)35-24(2,3)4;3-2(4,5)1(6)7/h7-10,13H,6,11-12H2,1-5H3,(H,29,30,31);(H,6,7)
InChIKeyFLLKSDGJCZKAOT-UHFFFAOYSA-N
MW641.08 g/mol
LogP5.35
Rot. Bonds5

About tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid (PubChem CID 162309067) has the molecular formula C26H28ClF3N8O4S and a molecular weight of 641.08 g/mol. Its IUPAC name is tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
PubChem CID162309067
Molecular FormulaC26H28ClF3N8O4S
Molecular Weight641.08 g/mol
Exact Mass640.16
IUPAC Nametert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N(C)C(=O)OC(C)(C)C)C3)c2c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27ClN8O2S.C2HF3O2/c1-6-15-18(25)17-20(29-15)30-22(36-14-9-16-19(28-10-14)27-8-7-26-16)31-21(17)33-11-13(12-33)32(5)23(34)35-24(2,3)4;3-2(4,5)1(6)7/h7-10,13H,6,11-12H2,1-5H3,(H,29,30,31);(H,6,7)
InChIKeyFLLKSDGJCZKAOT-UHFFFAOYSA-N
XLogP5.35
TPSA150.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.08
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid (CID 162309067) is tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N(C)C(=O)OC(C)(C)C)C3)c2c1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?
The InChIKey is FLLKSDGJCZKAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O2S.C2HF3O2/c1-6-15-18(25)17-20(29-15)30-22(36-14-9-16-19(28-10-14)27-8-7-26-16)31-21(17)33-11-13(12-33)32(5)23(34)35-24(2,3)4;3-2(4,5)1(6)7/h7-10,13H,6,11-12H2,1-5H3,(H,29,30,31);(H,6,7).
What are the key properties of tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid?
tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid has a molecular weight of 641.08 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162309067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).