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

C27H28N6O — CID 164912863

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

(5-methylpyrazin-2-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 164912863) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is (5-methylpyrazin-2-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: (5-methylpyrazin-2-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 164912863
• Molecular Formula: C27H28N6O
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.23
• IUPAC Name: (5-methylpyrazin-2-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: Cc1cnc(C(=O)N2CCc3cc(-c4cnc5[nH]cc(C)c5c4)cc([C@@H]4CCCN4)c3C2)cn1
• InChI: InChI=1S/C27H28N6O/c1-16-11-31-26-21(16)10-20(13-32-26)19-8-18-5-7-33(27(34)25-14-29-17(2)12-30-25)15-23(18)22(9-19)24-4-3-6-28-24/h8-14,24,28H,3-7,15H2,1-2H3,(H,31,32)/t24-/m0/s1
• InChIKey: ARCWMJANNAWBDE-DEOSSOPVSA-N
• XLogP: 4.26
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5-methylpyrazin-2-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 164912863) is (5-methylpyrazin-2-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

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

The canonical SMILES for (5-methylpyrazin-2-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1cnc(C(=O)N2CCc3cc(-c4cnc5[nH]cc(C)c5c4)cc([C@@H]4CCCN4)c3C2)cn1.

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

The InChIKey is ARCWMJANNAWBDE-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N6O/c1-16-11-31-26-21(16)10-20(13-32-26)19-8-18-5-7-33(27(34)25-14-29-17(2)12-30-25)15-23(18)22(9-19)24-4-3-6-28-24/h8-14,24,28H,3-7,15H2,1-2H3,(H,31,32)/t24-/m0/s1.

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

(5-methylpyrazin-2-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 452.56 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methylpyrazin-2-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 164912863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).