N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid)

C29H30ClF6N9O5S — CID 161419775

About N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid)

N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 161419775) has the molecular formula C29H30ClF6N9O5S and a molecular weight of 766.12 g/mol. Its IUPAC name is N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161419775
• Molecular Formula: C29H30ClF6N9O5S
• Molecular Weight: 766.12 g/mol
• Exact Mass: 765.17
• IUPAC Name: N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCC1=C(Cl)c2c(nc(Sc3cnc4nccnc4c3)nc2N2CC(NC(=O)CN3CCNCC3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H28ClN9OS.2C2HF3O2/c1-2-15-9-18-21(22(15)26)24(35-12-16(13-35)31-20(36)14-34-7-5-27-6-8-34)33-25(32-18)37-17-10-19-23(30-11-17)29-4-3-28-19;2*3-2(4,5)1(6)7/h3-4,10-11,16,27H,2,5-9,12-14H2,1H3,(H,31,36);2*(H,6,7)
• InChIKey: XMAGJZGVIUBZPG-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 186.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.12
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 161419775) is N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid) is CCC1=C(Cl)c2c(nc(Sc3cnc4nccnc4c3)nc2N2CC(NC(=O)CN3CCNCC3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XMAGJZGVIUBZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN9OS.2C2HF3O2/c1-2-15-9-18-21(22(15)26)24(35-12-16(13-35)31-20(36)14-34-7-5-27-6-8-34)33-25(32-18)37-17-10-19-23(30-11-17)29-4-3-28-19;2*3-2(4,5)1(6)7/h3-4,10-11,16,27H,2,5-9,12-14H2,1H3,(H,31,36);2*(H,6,7).

What are the key properties of N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid)?

N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 766.12 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]-2-piperazin-1-ylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161419775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).