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

C30H35N7O2 — CID 90335123

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

1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone (PubChem CID 90335123) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
• PubChem CID: 90335123
• Molecular Formula: C30H35N7O2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.29
• IUPAC Name: 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(n2ccc3cnc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1
• InChI: InChI=1S/C30H35N7O2/c1-21(38)36-13-9-26(10-14-36)37-15-8-24-17-33-29(34-30(24)37)23-6-11-31-28(16-23)32-18-27(39)20-35-12-7-22-4-2-3-5-25(22)19-35/h2-6,8,11,15-17,26-27,39H,7,9-10,12-14,18-20H2,1H3,(H,31,32)
• InChIKey: LYRBEXPFDJSZHV-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 99.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone (CID 90335123) is 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2ccc3cnc(-c4ccnc(NCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1.

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

The InChIKey is LYRBEXPFDJSZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-21(38)36-13-9-26(10-14-36)37-15-8-24-17-33-29(34-30(24)37)23-6-11-31-28(16-23)32-18-27(39)20-35-12-7-22-4-2-3-5-25(22)19-35/h2-6,8,11,15-17,26-27,39H,7,9-10,12-14,18-20H2,1H3,(H,31,32).

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

1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone has a molecular weight of 525.66 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90335123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).