N-[[4-[2-[1-[(E)-7-[6-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,7-dioxohept-1-enyl]indazol-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide

C59H54N10O6S2 — CID 123412619

About N-[[4-[2-[1-[(E)-7-[6-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,7-dioxohept-1-enyl]indazol-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide

N-[[4-[2-[1-[(E)-7-[6-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,7-dioxohept-1-enyl]indazol-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide (PubChem CID 123412619) has the molecular formula C59H54N10O6S2 and a molecular weight of 1063.28 g/mol. Its IUPAC name is N-[[4-[2-[1-[(E)-7-[6-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,7-dioxohept-1-enyl]indazol-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-[2-[1-[(E)-7-[6-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,7-dioxohept-1-enyl]indazol-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide
• PubChem CID: 123412619
• Molecular Formula: C59H54N10O6S2
• Molecular Weight: 1063.28 g/mol
• Exact Mass: 1062.37
• IUPAC Name: N-[[4-[2-[1-[(E)-7-[6-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,7-dioxohept-1-enyl]indazol-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCc1ccc(-c2cc3nc(-c4cccc5c4cnn5/C=C/CC(=O)CCC(=O)N4CCc5cc(-c6cc7nc(-c8cccc(O)c8)nc(N8CCOCC8)c7s6)ccc5C4)nc(N4CCOCC4)c3s2)cc1
• InChI: InChI=1S/C59H54N10O6S2/c1-2-52(72)60-34-37-11-13-38(14-12-37)50-32-48-55(76-50)59(67-24-28-75-29-25-67)65-57(63-48)45-9-4-10-49-46(45)35-61-69(49)20-5-8-43(70)17-18-53(73)68-21-19-39-30-40(15-16-42(39)36-68)51-33-47-54(77-51)58(66-22-26-74-27-23-66)64-56(62-47)41-6-3-7-44(71)31-41/h2-7,9-16,20,30-33,35,71H,1,8,17-19,21-29,34,36H2,(H,60,72)/b20-5+
• InChIKey: VENJFFPEWKCBDY-DENHBWNVSA-N
• XLogP: 9.69
• TPSA: 181.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.28
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[1-[(E)-7-[6-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,7-dioxohept-1-enyl]indazol-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide?

The IUPAC name of N-[[4-[2-[1-[(E)-7-[6-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,7-dioxohept-1-enyl]indazol-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide (CID 123412619) is N-[[4-[2-[1-[(E)-7-[6-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,7-dioxohept-1-enyl]indazol-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[4-[2-[1-[(E)-7-[6-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,7-dioxohept-1-enyl]indazol-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide?

The canonical SMILES for N-[[4-[2-[1-[(E)-7-[6-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,7-dioxohept-1-enyl]indazol-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(-c2cc3nc(-c4cccc5c4cnn5/C=C/CC(=O)CCC(=O)N4CCc5cc(-c6cc7nc(-c8cccc(O)c8)nc(N8CCOCC8)c7s6)ccc5C4)nc(N4CCOCC4)c3s2)cc1.

What is the InChIKey of N-[[4-[2-[1-[(E)-7-[6-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,7-dioxohept-1-enyl]indazol-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide?

The InChIKey is VENJFFPEWKCBDY-DENHBWNVSA-N. The full InChI is InChI=1S/C59H54N10O6S2/c1-2-52(72)60-34-37-11-13-38(14-12-37)50-32-48-55(76-50)59(67-24-28-75-29-25-67)65-57(63-48)45-9-4-10-49-46(45)35-61-69(49)20-5-8-43(70)17-18-53(73)68-21-19-39-30-40(15-16-42(39)36-68)51-33-47-54(77-51)58(66-22-26-74-27-23-66)64-56(62-47)41-6-3-7-44(71)31-41/h2-7,9-16,20,30-33,35,71H,1,8,17-19,21-29,34,36H2,(H,60,72)/b20-5+.

What are the key properties of N-[[4-[2-[1-[(E)-7-[6-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,7-dioxohept-1-enyl]indazol-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide?

N-[[4-[2-[1-[(E)-7-[6-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,7-dioxohept-1-enyl]indazol-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide has a molecular weight of 1063.28 g/mol, XLogP of 9.69, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[1-[(E)-7-[6-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,7-dioxohept-1-enyl]indazol-4-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 123412619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).