[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid

C27H25ClF3N7O3S2 — CID 162304250

IUPAC[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC(C(O)c4cccs4)CC3)c2c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24ClN7OS2.C2HF3O2/c1-2-16-20(26)19-23(30-16)31-25(36-15-12-17-22(29-13-15)28-8-7-27-17)32-24(19)33-9-5-14(6-10-33)21(34)18-4-3-11-35-18;3-2(4,5)1(6)7/h3-4,7-8,11-14,21,34H,2,5-6,9-10H2,1H3,(H,30,31,32);(H,6,7)
InChIKeyUFQSIGGYJFVNAF-UHFFFAOYSA-N
MW652.12 g/mol
LogP6.31
Rot. Bonds6

About [1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid

[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid (PubChem CID 162304250) has the molecular formula C27H25ClF3N7O3S2 and a molecular weight of 652.12 g/mol. Its IUPAC name is [1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid
PubChem CID162304250
Molecular FormulaC27H25ClF3N7O3S2
Molecular Weight652.12 g/mol
Exact Mass651.11
IUPAC Name[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC(C(O)c4cccs4)CC3)c2c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24ClN7OS2.C2HF3O2/c1-2-16-20(26)19-23(30-16)31-25(36-15-12-17-22(29-13-15)28-8-7-27-17)32-24(19)33-9-5-14(6-10-33)21(34)18-4-3-11-35-18;3-2(4,5)1(6)7/h3-4,7-8,11-14,21,34H,2,5-6,9-10H2,1H3,(H,30,31,32);(H,6,7)
InChIKeyUFQSIGGYJFVNAF-UHFFFAOYSA-N
XLogP6.31
TPSA141.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.12
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid (CID 162304250) is [1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC(C(O)c4cccs4)CC3)c2c1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of [1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid?
The InChIKey is UFQSIGGYJFVNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7OS2.C2HF3O2/c1-2-16-20(26)19-23(30-16)31-25(36-15-12-17-22(29-13-15)28-8-7-27-17)32-24(19)33-9-5-14(6-10-33)21(34)18-4-3-11-35-18;3-2(4,5)1(6)7/h3-4,7-8,11-14,21,34H,2,5-6,9-10H2,1H3,(H,30,31,32);(H,6,7).
What are the key properties of [1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid?
[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid has a molecular weight of 652.12 g/mol, XLogP of 6.31, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162304250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).