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

C23H23ClF3N7O2S — CID 159155597

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

(3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)-N-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 159155597) has the molecular formula C23H23ClF3N7O2S and a molecular weight of 554.00 g/mol. Its IUPAC name is (3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)-N-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)-N-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 159155597
• Molecular Formula: C23H23ClF3N7O2S
• Molecular Weight: 554.00 g/mol
• Exact Mass: 553.13
• IUPAC Name: (3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)-N-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
• SMILES: CCC1=C(Cl)c2c(nc(Sc3cnc4nccnc4c3)nc2N2CC[C@H](NC)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22ClN7S.C2HF3O2/c1-3-12-8-15-17(18(12)22)20(29-7-4-13(11-29)23-2)28-21(27-15)30-14-9-16-19(26-10-14)25-6-5-24-16;3-2(4,5)1(6)7/h5-6,9-10,13,23H,3-4,7-8,11H2,1-2H3;(H,6,7)/t13-;/m0./s1
• InChIKey: YXZSMTFKLGJGIB-ZOWNYOTGSA-N
• XLogP: 4.31
• TPSA: 117.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.00
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)-N-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 159155597) is (3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)-N-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is YXZSMTFKLGJGIB-ZOWNYOTGSA-N. The full InChI is InChI=1S/C21H22ClN7S.C2HF3O2/c1-3-12-8-15-17(18(12)22)20(29-7-4-13(11-29)23-2)28-21(27-15)30-14-9-16-19(26-10-14)25-6-5-24-16;3-2(4,5)1(6)7/h5-6,9-10,13,23H,3-4,7-8,11H2,1-2H3;(H,6,7)/t13-;/m0./s1.

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

(3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)-N-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 554.00 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-cyclopenta[d]pyrimidin-4-yl)-N-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159155597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).