2-[4-[3-(1H-benzimidazol-4-yl)-5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]phenyl]-2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone

C54H57N11O4 — CID 145030792

About 2-[4-[3-(1H-benzimidazol-4-yl)-5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]phenyl]-2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone

2-[4-[3-(1H-benzimidazol-4-yl)-5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]phenyl]-2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone (PubChem CID 145030792) has the molecular formula C54H57N11O4 and a molecular weight of 924.12 g/mol. Its IUPAC name is 2-[4-[3-(1H-benzimidazol-4-yl)-5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]phenyl]-2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[3-(1H-benzimidazol-4-yl)-5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]phenyl]-2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone
• PubChem CID: 145030792
• Molecular Formula: C54H57N11O4
• Molecular Weight: 924.12 g/mol
• Exact Mass: 923.46
• IUPAC Name: 2-[4-[3-(1H-benzimidazol-4-yl)-5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]phenyl]-2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone
• SMILES: O=C(Cn1ccc2c(-c3cc(NCC(O)CN4CCc5ccccc5C4)cc(-c4cccc5[nH]cnc45)c3)nc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCOCC1
• InChI: InChI=1S/C54H57N11O4/c66-44(32-62-17-13-36-6-1-3-8-39(36)30-62)28-56-43-25-41(46-10-5-11-48-52(46)59-35-58-48)24-42(26-43)51-47-15-19-65(34-50(68)64-20-22-69-23-21-64)54(47)61-53(60-51)38-12-16-55-49(27-38)57-29-45(67)33-63-18-14-37-7-2-4-9-40(37)31-63/h1-12,15-16,19,24-27,35,44-45,56,66-67H,13-14,17-18,20-23,28-34H2,(H,55,57)(H,58,59)
• InChIKey: IQOQXRDYJHSIIE-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 172.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.12
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1H-benzimidazol-4-yl)-5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]phenyl]-2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[4-[3-(1H-benzimidazol-4-yl)-5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]phenyl]-2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone (CID 145030792) is 2-[4-[3-(1H-benzimidazol-4-yl)-5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]phenyl]-2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[4-[3-(1H-benzimidazol-4-yl)-5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]phenyl]-2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[4-[3-(1H-benzimidazol-4-yl)-5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]phenyl]-2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone is O=C(Cn1ccc2c(-c3cc(NCC(O)CN4CCc5ccccc5C4)cc(-c4cccc5[nH]cnc45)c3)nc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCOCC1.

What is the InChIKey of 2-[4-[3-(1H-benzimidazol-4-yl)-5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]phenyl]-2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone?

The InChIKey is IQOQXRDYJHSIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57N11O4/c66-44(32-62-17-13-36-6-1-3-8-39(36)30-62)28-56-43-25-41(46-10-5-11-48-52(46)59-35-58-48)24-42(26-43)51-47-15-19-65(34-50(68)64-20-22-69-23-21-64)54(47)61-53(60-51)38-12-16-55-49(27-38)57-29-45(67)33-63-18-14-37-7-2-4-9-40(37)31-63/h1-12,15-16,19,24-27,35,44-45,56,66-67H,13-14,17-18,20-23,28-34H2,(H,55,57)(H,58,59).

What are the key properties of 2-[4-[3-(1H-benzimidazol-4-yl)-5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]phenyl]-2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone?

2-[4-[3-(1H-benzimidazol-4-yl)-5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]phenyl]-2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone has a molecular weight of 924.12 g/mol, XLogP of 6.22, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(1H-benzimidazol-4-yl)-5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]phenyl]-2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 145030792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).