2-[3-[2-[2-amino-4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]acetic acid;2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-phenylacetamide;tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C74H72N16O10 — CID 157383242

About 2-[3-[2-[2-amino-4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]acetic acid;2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-phenylacetamide;tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

2-[3-[2-[2-amino-4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]acetic acid;2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-phenylacetamide;tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 157383242) has the molecular formula C74H72N16O10 and a molecular weight of 1345.49 g/mol. Its IUPAC name is 2-[3-[2-[2-amino-4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]acetic acid;2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-phenylacetamide;tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: 2-[3-[2-[2-amino-4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]acetic acid;2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-phenylacetamide;tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• PubChem CID: 157383242
• Molecular Formula: C74H72N16O10
• Molecular Weight: 1345.49 g/mol
• Exact Mass: 1344.56
• IUPAC Name: 2-[3-[2-[2-amino-4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]acetic acid;2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-phenylacetamide;tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• SMILES: C#Cc1cnc(N)nc1-c1cc2c(n1C)CCN(C(=O)OC(C)(C)C)C2=O.Cn1c(-c2nc(N)ncc2C#Cc2cccc(CC(=O)Nc3ccccc3)c2)cc2c1CCNC2=O.Cn1c(-c2nc(N)ncc2C#Cc2cccc(CC(=O)O)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O
• InChI: InChI=1S/C28H24N6O2.C27H27N5O5.C19H21N5O3/c1-34-23-12-13-30-27(36)22(23)16-24(34)26-20(17-31-28(29)33-26)11-10-18-6-5-7-19(14-18)15-25(35)32-21-8-3-2-4-9-21;1-27(2,3)37-26(36)32-11-10-20-19(24(32)35)14-21(31(20)4)23-18(15-29-25(28)30-23)9-8-16-6-5-7-17(12-16)13-22(33)34;1-6-11-10-21-17(20)22-15(11)14-9-12-13(23(14)5)7-8-24(16(12)25)18(26)27-19(2,3)4/h2-9,14,16-17H,12-13,15H2,1H3,(H,30,36)(H,32,35)(H2,29,31,33);5-7,12,14-15H,10-11,13H2,1-4H3,(H,33,34)(H2,28,29,30);1,9-10H,7-8H2,2-5H3,(H2,20,21,22)
• InChIKey: BLDBRVGPYGQHSV-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 358.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1345.49
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-amino-4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]acetic acid;2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-phenylacetamide;tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The IUPAC name of 2-[3-[2-[2-amino-4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]acetic acid;2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-phenylacetamide;tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 157383242) is 2-[3-[2-[2-amino-4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]acetic acid;2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-phenylacetamide;tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

What is the SMILES notation for 2-[3-[2-[2-amino-4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]acetic acid;2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-phenylacetamide;tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The canonical SMILES for 2-[3-[2-[2-amino-4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]acetic acid;2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-phenylacetamide;tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is C#Cc1cnc(N)nc1-c1cc2c(n1C)CCN(C(=O)OC(C)(C)C)C2=O.Cn1c(-c2nc(N)ncc2C#Cc2cccc(CC(=O)Nc3ccccc3)c2)cc2c1CCNC2=O.Cn1c(-c2nc(N)ncc2C#Cc2cccc(CC(=O)O)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.

What is the InChIKey of 2-[3-[2-[2-amino-4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]acetic acid;2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-phenylacetamide;tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The InChIKey is BLDBRVGPYGQHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2.C27H27N5O5.C19H21N5O3/c1-34-23-12-13-30-27(36)22(23)16-24(34)26-20(17-31-28(29)33-26)11-10-18-6-5-7-19(14-18)15-25(35)32-21-8-3-2-4-9-21;1-27(2,3)37-26(36)32-11-10-20-19(24(32)35)14-21(31(20)4)23-18(15-29-25(28)30-23)9-8-16-6-5-7-17(12-16)13-22(33)34;1-6-11-10-21-17(20)22-15(11)14-9-12-13(23(14)5)7-8-24(16(12)25)18(26)27-19(2,3)4/h2-9,14,16-17H,12-13,15H2,1H3,(H,30,36)(H,32,35)(H2,29,31,33);5-7,12,14-15H,10-11,13H2,1-4H3,(H,33,34)(H2,28,29,30);1,9-10H,7-8H2,2-5H3,(H2,20,21,22).

What are the key properties of 2-[3-[2-[2-amino-4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]acetic acid;2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-phenylacetamide;tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

2-[3-[2-[2-amino-4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]acetic acid;2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-phenylacetamide;tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 1345.49 g/mol, XLogP of 7.93, 8 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-amino-4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-5-yl]ethynyl]phenyl]acetic acid;2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-phenylacetamide;tert-butyl 2-(2-amino-5-ethynylpyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 157383242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).