1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)

C25H25ClF6N8O4S — CID 162324150

IUPAC1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(CN(C)C)C3)c2c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23ClN8S.2C2HF3O2/c1-4-14-17(22)16-19(26-14)27-21(28-20(16)30-10-12(11-30)9-29(2)3)31-13-7-15-18(25-8-13)24-6-5-23-15;2*3-2(4,5)1(6)7/h5-8,12H,4,9-11H2,1-3H3,(H,26,27,28);2*(H,6,7)
InChIKeyQFVCUGQNCBYKQW-UHFFFAOYSA-N
MW683.03 g/mol
LogP4.93
Rot. Bonds6

About 1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)

1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162324150) has the molecular formula C25H25ClF6N8O4S and a molecular weight of 683.03 g/mol. Its IUPAC name is 1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID162324150
Molecular FormulaC25H25ClF6N8O4S
Molecular Weight683.03 g/mol
Exact Mass682.13
IUPAC Name1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(CN(C)C)C3)c2c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23ClN8S.2C2HF3O2/c1-4-14-17(22)16-19(26-14)27-21(28-20(16)30-10-12(11-30)9-29(2)3)31-13-7-15-18(25-8-13)24-6-5-23-15;2*3-2(4,5)1(6)7/h5-8,12H,4,9-11H2,1-3H3,(H,26,27,28);2*(H,6,7)
InChIKeyQFVCUGQNCBYKQW-UHFFFAOYSA-N
XLogP4.93
TPSA161.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.03
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (CID 162324150) is 1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(CN(C)C)C3)c2c1Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QFVCUGQNCBYKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8S.2C2HF3O2/c1-4-14-17(22)16-19(26-14)27-21(28-20(16)30-10-12(11-30)9-29(2)3)31-13-7-15-18(25-8-13)24-6-5-23-15;2*3-2(4,5)1(6)7/h5-8,12H,4,9-11H2,1-3H3,(H,26,27,28);2*(H,6,7).
What are the key properties of 1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 683.03 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162324150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).