2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone

C30H36N8O2 — CID 90335122

About 2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 90335122) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 90335122
• Molecular Formula: C30H36N8O2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.30
• IUPAC Name: 2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: CN1CCN(C(=O)Cn2ccc3cnc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1
• InChI: InChI=1S/C30H36N8O2/c1-35-12-14-37(15-13-35)28(40)21-38-11-8-24-17-33-29(34-30(24)38)23-6-9-31-27(16-23)32-18-26(39)20-36-10-7-22-4-2-3-5-25(22)19-36/h2-6,8-9,11,16-17,26,39H,7,10,12-15,18-21H2,1H3,(H,31,32)
• InChIKey: JWRATQRSVDIFQE-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 102.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 90335122) is 2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cn2ccc3cnc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1.

What is the InChIKey of 2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The InChIKey is JWRATQRSVDIFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O2/c1-35-12-14-37(15-13-35)28(40)21-38-11-8-24-17-33-29(34-30(24)38)23-6-9-31-27(16-23)32-18-26(39)20-36-10-7-22-4-2-3-5-25(22)19-36/h2-6,8-9,11,16-17,26,39H,7,10,12-15,18-21H2,1H3,(H,31,32).

What are the key properties of 2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone?

2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 540.67 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 90335122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).