3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;7-[[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one

C81H83N19O5 — CID 157191120

About 3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;7-[[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one

3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;7-[[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one (PubChem CID 157191120) has the molecular formula C81H83N19O5 and a molecular weight of 1402.68 g/mol. Its IUPAC name is 3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;7-[[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;7-[[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one
• PubChem CID: 157191120
• Molecular Formula: C81H83N19O5
• Molecular Weight: 1402.68 g/mol
• Exact Mass: 1401.68
• IUPAC Name: 3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;7-[[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one
• SMILES: CN1CCC(O)(c2ccc(Nc3ccc(-c4ccnc5c4ccn5C)c4c3C(=O)NC4)nc2)CC1.CN1CCC(c2ccc(Nc3ccc(-c4ccnc5c4ccn5C)c4c3C(=O)NC4)nc2)CC1=O.Cn1ccc2c(-c3ccc(Nc4ccc(N5CCNCC5)cn4)c4c3C(C)(C)NC4=O)ccnc21
• InChI: InChI=1S/C27H29N7O.C27H28N6O2.C27H26N6O2/c1-27(2)24-19(18-8-10-29-25-20(18)9-13-33(25)3)5-6-21(23(24)26(35)32-27)31-22-7-4-17(16-30-22)34-14-11-28-12-15-34;1-32-13-9-27(35,10-14-32)17-3-6-23(29-15-17)31-22-5-4-18(21-16-30-26(34)24(21)22)19-7-11-28-25-20(19)8-12-33(25)2;1-32-11-8-16(13-24(32)34)17-3-6-23(29-14-17)31-22-5-4-18(21-15-30-27(35)25(21)22)19-7-10-28-26-20(19)9-12-33(26)2/h4-10,13,16,28H,11-12,14-15H2,1-3H3,(H,30,31)(H,32,35);3-8,11-12,15,35H,9-10,13-14,16H2,1-2H3,(H,29,31)(H,30,34);3-7,9-10,12,14,16H,8,11,13,15H2,1-2H3,(H,29,31)(H,30,35)
• InChIKey: APSBNHGGJFYLHC-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 274.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1402.68
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;7-[[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one?

The IUPAC name of 3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;7-[[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one (CID 157191120) is 3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;7-[[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;7-[[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one?

The canonical SMILES for 3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;7-[[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one is CN1CCC(O)(c2ccc(Nc3ccc(-c4ccnc5c4ccn5C)c4c3C(=O)NC4)nc2)CC1.CN1CCC(c2ccc(Nc3ccc(-c4ccnc5c4ccn5C)c4c3C(=O)NC4)nc2)CC1=O.Cn1ccc2c(-c3ccc(Nc4ccc(N5CCNCC5)cn4)c4c3C(C)(C)NC4=O)ccnc21.

What is the InChIKey of 3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;7-[[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one?

The InChIKey is APSBNHGGJFYLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O.C27H28N6O2.C27H26N6O2/c1-27(2)24-19(18-8-10-29-25-20(18)9-13-33(25)3)5-6-21(23(24)26(35)32-27)31-22-7-4-17(16-30-22)34-14-11-28-12-15-34;1-32-13-9-27(35,10-14-32)17-3-6-23(29-15-17)31-22-5-4-18(21-16-30-26(34)24(21)22)19-7-11-28-25-20(19)8-12-33(25)2;1-32-11-8-16(13-24(32)34)17-3-6-23(29-14-17)31-22-5-4-18(21-15-30-27(35)25(21)22)19-7-10-28-26-20(19)9-12-33(26)2/h4-10,13,16,28H,11-12,14-15H2,1-3H3,(H,30,31)(H,32,35);3-8,11-12,15,35H,9-10,13-14,16H2,1-2H3,(H,29,31)(H,30,34);3-7,9-10,12,14,16H,8,11,13,15H2,1-2H3,(H,29,31)(H,30,35).

What are the key properties of 3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;7-[[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one?

3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;7-[[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 1402.68 g/mol, XLogP of 11.26, 12 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;7-[[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 157191120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).