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

C29H33N7O2 — CID 90335197

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-pyrrolidin-1-ylethanone

2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 90335197) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 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-pyrrolidin-1-ylethanone.

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-pyrrolidin-1-ylethanone
• PubChem CID: 90335197
• Molecular Formula: C29H33N7O2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• 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-pyrrolidin-1-ylethanone
• SMILES: O=C(Cn1ccc2cnc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCCC1
• InChI: InChI=1S/C29H33N7O2/c37-25(19-34-13-8-21-5-1-2-6-24(21)18-34)17-31-26-15-22(7-10-30-26)28-32-16-23-9-14-36(29(23)33-28)20-27(38)35-11-3-4-12-35/h1-2,5-7,9-10,14-16,25,37H,3-4,8,11-13,17-20H2,(H,30,31)
• InChIKey: YYDGPHUNDKHTFB-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 99.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-pyrrolidin-1-ylethanone?

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-pyrrolidin-1-ylethanone (CID 90335197) 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-pyrrolidin-1-ylethanone.

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-pyrrolidin-1-ylethanone?

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-pyrrolidin-1-ylethanone is O=C(Cn1ccc2cnc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCCC1.

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-pyrrolidin-1-ylethanone?

The InChIKey is YYDGPHUNDKHTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c37-25(19-34-13-8-21-5-1-2-6-24(21)18-34)17-31-26-15-22(7-10-30-26)28-32-16-23-9-14-36(29(23)33-28)20-27(38)35-11-3-4-12-35/h1-2,5-7,9-10,14-16,25,37H,3-4,8,11-13,17-20H2,(H,30,31).

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-pyrrolidin-1-ylethanone?

2-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 511.63 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-pyrrolidin-1-ylethanone is sourced from PubChem (CID 90335197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).