1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone

C26H33N7O2 — CID 162518255

About 1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone

1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone (PubChem CID 162518255) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 162518255
• Molecular Formula: C26H33N7O2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.27
• IUPAC Name: 1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(Nc2nccc3c(NC[C@H](O)CN4CCc5ccccc5C4)ncnc23)CC1
• InChI: InChI=1S/C26H33N7O2/c1-18(34)33-12-8-21(9-13-33)31-26-24-23(6-10-27-26)25(30-17-29-24)28-14-22(35)16-32-11-7-19-4-2-3-5-20(19)15-32/h2-6,10,17,21-22,35H,7-9,11-16H2,1H3,(H,27,31)(H,28,29,30)/t22-/m0/s1
• InChIKey: RBKOZIDXFXHDOH-QFIPXVFZSA-N
• XLogP: 2.28
• TPSA: 106.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone (CID 162518255) is 1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2nccc3c(NC[C@H](O)CN4CCc5ccccc5C4)ncnc23)CC1.

What is the InChIKey of 1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is RBKOZIDXFXHDOH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-18(34)33-12-8-21(9-13-33)31-26-24-23(6-10-27-26)25(30-17-29-24)28-14-22(35)16-32-11-7-19-4-2-3-5-20(19)15-32/h2-6,10,17,21-22,35H,7-9,11-16H2,1H3,(H,27,31)(H,28,29,30)/t22-/m0/s1.

What are the key properties of 1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone?

1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 475.60 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 162518255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).