4-amino-3-[7-(2-cyclopropylpyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbenzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-3-fluorobenzoic acid

C101H92F2N22O10 — CID 157374601

About 4-amino-3-[7-(2-cyclopropylpyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbenzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-3-fluorobenzoic acid

4-amino-3-[7-(2-cyclopropylpyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbenzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-3-fluorobenzoic acid (PubChem CID 157374601) has the molecular formula C101H92F2N22O10 and a molecular weight of 1811.99 g/mol. Its IUPAC name is 4-amino-3-[7-(2-cyclopropylpyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbenzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-amino-3-[7-(2-cyclopropylpyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbenzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-3-fluorobenzoic acid
• PubChem CID: 157374601
• Molecular Formula: C101H92F2N22O10
• Molecular Weight: 1811.99 g/mol
• Exact Mass: 1810.73
• IUPAC Name: 4-amino-3-[7-(2-cyclopropylpyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbenzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-3-fluorobenzoic acid
• SMILES: CC(=O)C(=C(C)N)c1cnc2c(-c3ccc(C(=O)O)c(C)c3)cn([C@@H](C)c3ccccn3)c2n1.CC(=O)C(=C(C)N)c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn([C@@H](C)c3ccccn3)c2n1.CC(=O)C(=C(C)N)c1cnc2c(-c3cnc(C4CC4)nc3)cn([C@@H](C)c3ccccn3)c2n1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3F)cn([C@@H](C)c3ccccn3)c2n1
• InChI: InChI=1S/C26H25N5O3.C25H20FN5O3.C25H22FN5O3.C25H25N7O/c1-14-11-18(8-9-19(14)26(33)34)20-13-31(16(3)21-7-5-6-10-28-21)25-24(20)29-12-22(30-25)23(15(2)27)17(4)32;1-13-22(15(3)34-30-13)21-11-28-23-18(17-8-7-16(25(32)33)10-19(17)26)12-31(24(23)29-21)14(2)20-6-4-5-9-27-20;1-13(27)22(15(3)32)21-11-29-23-18(16-7-8-17(25(33)34)19(26)10-16)12-31(24(23)30-21)14(2)20-6-4-5-9-28-20;1-14(26)22(16(3)33)21-12-28-23-19(18-10-29-24(30-11-18)17-7-8-17)13-32(25(23)31-21)15(2)20-6-4-5-9-27-20/h5-13,16H,27H2,1-4H3,(H,33,34);4-12,14H,1-3H3,(H,32,33);4-12,14H,27H2,1-3H3,(H,33,34);4-6,9-13,15,17H,7-8,26H2,1-3H3/t16-;2*14-;15-/m0000/s1
• InChIKey: XDCIABVMRWJOCM-UFYURKDLSA-N
• XLogP: 17.87
• TPSA: 467.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1811.99
LogP ≤ 5	17.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[7-(2-cyclopropylpyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbenzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-3-fluorobenzoic acid?

The IUPAC name of 4-amino-3-[7-(2-cyclopropylpyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbenzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-3-fluorobenzoic acid (CID 157374601) is 4-amino-3-[7-(2-cyclopropylpyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbenzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-3-fluorobenzoic acid.

What is the SMILES notation for 4-amino-3-[7-(2-cyclopropylpyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbenzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-3-fluorobenzoic acid?

The canonical SMILES for 4-amino-3-[7-(2-cyclopropylpyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbenzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-3-fluorobenzoic acid is CC(=O)C(=C(C)N)c1cnc2c(-c3ccc(C(=O)O)c(C)c3)cn([C@@H](C)c3ccccn3)c2n1.CC(=O)C(=C(C)N)c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn([C@@H](C)c3ccccn3)c2n1.CC(=O)C(=C(C)N)c1cnc2c(-c3cnc(C4CC4)nc3)cn([C@@H](C)c3ccccn3)c2n1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3F)cn([C@@H](C)c3ccccn3)c2n1.

What is the InChIKey of 4-amino-3-[7-(2-cyclopropylpyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbenzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-3-fluorobenzoic acid?

The InChIKey is XDCIABVMRWJOCM-UFYURKDLSA-N. The full InChI is InChI=1S/C26H25N5O3.C25H20FN5O3.C25H22FN5O3.C25H25N7O/c1-14-11-18(8-9-19(14)26(33)34)20-13-31(16(3)21-7-5-6-10-28-21)25-24(20)29-12-22(30-25)23(15(2)27)17(4)32;1-13-22(15(3)34-30-13)21-11-28-23-18(17-8-7-16(25(32)33)10-19(17)26)12-31(24(23)29-21)14(2)20-6-4-5-9-27-20;1-13(27)22(15(3)32)21-11-29-23-18(16-7-8-17(25(33)34)19(26)10-16)12-31(24(23)30-21)14(2)20-6-4-5-9-28-20;1-14(26)22(16(3)33)21-12-28-23-19(18-10-29-24(30-11-18)17-7-8-17)13-32(25(23)31-21)15(2)20-6-4-5-9-27-20/h5-13,16H,27H2,1-4H3,(H,33,34);4-12,14H,1-3H3,(H,32,33);4-12,14H,27H2,1-3H3,(H,33,34);4-6,9-13,15,17H,7-8,26H2,1-3H3/t16-;2*14-;15-/m0000/s1.

What are the key properties of 4-amino-3-[7-(2-cyclopropylpyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbenzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-3-fluorobenzoic acid?

4-amino-3-[7-(2-cyclopropylpyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbenzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-3-fluorobenzoic acid has a molecular weight of 1811.99 g/mol, XLogP of 17.87, 23 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[7-(2-cyclopropylpyrimidin-5-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]pent-3-en-2-one;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid;4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-methylbenzoic acid;4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 157374601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).