[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone

C29H32N6O — CID 170022496

About [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone

[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone (PubChem CID 170022496) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone.

Molecular Properties

• Compound Name: [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
• PubChem CID: 170022496
• Molecular Formula: C29H32N6O
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.26
• IUPAC Name: [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
• SMILES: Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(C(=O)c3cnc(C(C)C)nc3)CC4)cc12
• InChI: InChI=1S/C29H32N6O/c1-17(2)27-32-14-22(15-33-27)29(36)35-8-6-19-9-20(10-24(25(19)16-35)26-5-4-7-30-26)21-11-23-18(3)12-31-28(23)34-13-21/h9-15,17,26,30H,4-8,16H2,1-3H3,(H,31,34)/t26-/m0/s1
• InChIKey: ZULITRSKZZDEPR-SANMLTNESA-N
• XLogP: 5.07
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone?

The IUPAC name of [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone (CID 170022496) is [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone.

What is the SMILES notation for [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone?

The canonical SMILES for [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(C(=O)c3cnc(C(C)C)nc3)CC4)cc12.

What is the InChIKey of [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone?

The InChIKey is ZULITRSKZZDEPR-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N6O/c1-17(2)27-32-14-22(15-33-27)29(36)35-8-6-19-9-20(10-24(25(19)16-35)26-5-4-7-30-26)21-11-23-18(3)12-31-28(23)34-13-21/h9-15,17,26,30H,4-8,16H2,1-3H3,(H,31,34)/t26-/m0/s1.

What are the key properties of [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone?

[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone has a molecular weight of 480.62 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 170022496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).