7-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5S)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one

C78H88N22O3 — CID 158384947

About 7-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5S)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one

7-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5S)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one (PubChem CID 158384947) has the molecular formula C78H88N22O3 and a molecular weight of 1381.71 g/mol. Its IUPAC name is 7-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5S)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 7-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5S)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 158384947
• Molecular Formula: C78H88N22O3
• Molecular Weight: 1381.71 g/mol
• Exact Mass: 1380.74
• IUPAC Name: 7-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5S)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one
• SMILES: C[C@@H]1CCn2ncc(-c3ccc(Nc4ccc(N5CCN(C)CC5)cn4)c4c3CNC4=O)c2C1.C[C@H]1CCn2ncc(-c3ccc(Nc4ccc(N5CCN(C)CC5)cn4)c4c3CNC4=O)c2C1.Cn1ccc2c(-c3ncc(Nc4ccc(N5CC6CCC(C5)N6)cn4)c4c3CNC4=O)ccnc21
• InChI: InChI=1S/C26H26N8O.2C26H31N7O/c1-33-9-7-19-18(6-8-27-25(19)33)24-20-11-30-26(35)23(20)21(12-29-24)32-22-5-4-17(10-28-22)34-13-15-2-3-16(14-34)31-15;2*1-17-7-8-33-23(13-17)20(16-29-33)19-4-5-22(25-21(19)15-28-26(25)34)30-24-6-3-18(14-27-24)32-11-9-31(2)10-12-32/h4-10,12,15-16,31H,2-3,11,13-14H2,1H3,(H,28,32)(H,30,35);2*3-6,14,16-17H,7-13,15H2,1-2H3,(H,27,30)(H,28,34)/t;2*17-/m.10/s1
• InChIKey: GWGHYTVIFBYQHL-AYMNTBKXSA-N
• XLogP: 9.49
• TPSA: 256.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1381.71
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5S)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 7-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5S)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one (CID 158384947) is 7-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5S)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 7-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5S)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 7-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5S)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one is C[C@@H]1CCn2ncc(-c3ccc(Nc4ccc(N5CCN(C)CC5)cn4)c4c3CNC4=O)c2C1.C[C@H]1CCn2ncc(-c3ccc(Nc4ccc(N5CCN(C)CC5)cn4)c4c3CNC4=O)c2C1.Cn1ccc2c(-c3ncc(Nc4ccc(N5CC6CCC(C5)N6)cn4)c4c3CNC4=O)ccnc21.

What is the InChIKey of 7-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5S)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one?

The InChIKey is GWGHYTVIFBYQHL-AYMNTBKXSA-N. The full InChI is InChI=1S/C26H26N8O.2C26H31N7O/c1-33-9-7-19-18(6-8-27-25(19)33)24-20-11-30-26(35)23(20)21(12-29-24)32-22-5-4-17(10-28-22)34-13-15-2-3-16(14-34)31-15;2*1-17-7-8-33-23(13-17)20(16-29-33)19-4-5-22(25-21(19)15-28-26(25)34)30-24-6-3-18(14-27-24)32-11-9-31(2)10-12-32/h4-10,12,15-16,31H,2-3,11,13-14H2,1H3,(H,28,32)(H,30,35);2*3-6,14,16-17H,7-13,15H2,1-2H3,(H,27,30)(H,28,34)/t;2*17-/m.10/s1.

What are the key properties of 7-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5S)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one?

7-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5S)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 1381.71 g/mol, XLogP of 9.49, 12 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5R)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-[(5S)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 158384947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).