(E)-N-[4-[4-amino-5-[4-[[4-[(E)-3-[[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]amino]-3-oxoprop-1-enyl]-6-methyl-2-pyridinyl]oxy]-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]-3-[3-[4-[4-amino-7-methyl-6-[1-(2-methyl-1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide

C89H91N19O8 — CID 155309264

About (E)-N-[4-[4-amino-5-[4-[[4-[(E)-3-[[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]amino]-3-oxoprop-1-enyl]-6-methyl-2-pyridinyl]oxy]-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]-3-[3-[4-[4-amino-7-methyl-6-[1-(2-methyl-1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide

(E)-N-[4-[4-amino-5-[4-[[4-[(E)-3-[[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]amino]-3-oxoprop-1-enyl]-6-methyl-2-pyridinyl]oxy]-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]-3-[3-[4-[4-amino-7-methyl-6-[1-(2-methyl-1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide (PubChem CID 155309264) has the molecular formula C89H91N19O8 and a molecular weight of 1554.83 g/mol. Its IUPAC name is (E)-N-[4-[4-amino-5-[4-[[4-[(E)-3-[[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]amino]-3-oxoprop-1-enyl]-6-methyl-2-pyridinyl]oxy]-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]-3-[3-[4-[4-amino-7-methyl-6-[1-(2-methyl-1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[4-amino-5-[4-[[4-[(E)-3-[[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]amino]-3-oxoprop-1-enyl]-6-methyl-2-pyridinyl]oxy]-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]-3-[3-[4-[4-amino-7-methyl-6-[1-(2-methyl-1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide
• PubChem CID: 155309264
• Molecular Formula: C89H91N19O8
• Molecular Weight: 1554.83 g/mol
• Exact Mass: 1553.73
• IUPAC Name: (E)-N-[4-[4-amino-5-[4-[[4-[(E)-3-[[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]amino]-3-oxoprop-1-enyl]-6-methyl-2-pyridinyl]oxy]-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]-3-[3-[4-[4-amino-7-methyl-6-[1-(2-methyl-1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)N1CCCC(n2cc(-c3c(-c4ccc(Oc5cccc(/C=C/C(=O)NC6CCC(c7c(-c8ccc(Oc9cc(/C=C/C(=O)NC%10CCC(c%11c(-c%12ccc(Oc%13cccc(C)n%13)c(OC)c%12)c%12c(N)ncnc%12n%11C)CC%10)cc(C)n9)c(OC)c8)c8c(N)ncnc8n7C)CC6)c5)cc4)c4c(N)ncnc4n3C)cn2)C1C
• InChI: InChI=1S/C89H91N19O8/c1-10-74(111)107-39-13-17-65(52(107)4)108-46-60(45-99-108)83-75(78-84(90)93-47-96-87(78)106(83)7)55-25-33-63(34-26-55)114-64-16-12-15-53(41-64)19-37-70(109)102-61-29-21-56(22-30-61)82-77(80-86(92)95-49-98-89(80)105(82)6)59-28-36-67(69(44-59)113-9)116-73-42-54(40-51(3)101-73)20-38-71(110)103-62-31-23-57(24-32-62)81-76(79-85(91)94-48-97-88(79)104(81)5)58-27-35-66(68(43-58)112-8)115-72-18-11-14-50(2)100-72/h10-12,14-16,18-20,25-28,33-38,40-49,52,56-57,61-62,65H,1,13,17,21-24,29-32,39H2,2-9H3,(H,102,109)(H,103,110)(H2,90,93,96)(H2,91,94,97)(H2,92,95,98)/b37-19+,38-20+
• InChIKey: ZYJVESBARJJIDR-RIOOQTRLSA-N
• XLogP: 15.39
• TPSA: 338.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1554.83
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-amino-5-[4-[[4-[(E)-3-[[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]amino]-3-oxoprop-1-enyl]-6-methyl-2-pyridinyl]oxy]-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]-3-[3-[4-[4-amino-7-methyl-6-[1-(2-methyl-1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[4-[4-amino-5-[4-[[4-[(E)-3-[[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]amino]-3-oxoprop-1-enyl]-6-methyl-2-pyridinyl]oxy]-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]-3-[3-[4-[4-amino-7-methyl-6-[1-(2-methyl-1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide (CID 155309264) is (E)-N-[4-[4-amino-5-[4-[[4-[(E)-3-[[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]amino]-3-oxoprop-1-enyl]-6-methyl-2-pyridinyl]oxy]-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]-3-[3-[4-[4-amino-7-methyl-6-[1-(2-methyl-1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[4-amino-5-[4-[[4-[(E)-3-[[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]amino]-3-oxoprop-1-enyl]-6-methyl-2-pyridinyl]oxy]-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]-3-[3-[4-[4-amino-7-methyl-6-[1-(2-methyl-1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[4-[4-amino-5-[4-[[4-[(E)-3-[[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]amino]-3-oxoprop-1-enyl]-6-methyl-2-pyridinyl]oxy]-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]-3-[3-[4-[4-amino-7-methyl-6-[1-(2-methyl-1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide is C=CC(=O)N1CCCC(n2cc(-c3c(-c4ccc(Oc5cccc(/C=C/C(=O)NC6CCC(c7c(-c8ccc(Oc9cc(/C=C/C(=O)NC%10CCC(c%11c(-c%12ccc(Oc%13cccc(C)n%13)c(OC)c%12)c%12c(N)ncnc%12n%11C)CC%10)cc(C)n9)c(OC)c8)c8c(N)ncnc8n7C)CC6)c5)cc4)c4c(N)ncnc4n3C)cn2)C1C.

What is the InChIKey of (E)-N-[4-[4-amino-5-[4-[[4-[(E)-3-[[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]amino]-3-oxoprop-1-enyl]-6-methyl-2-pyridinyl]oxy]-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]-3-[3-[4-[4-amino-7-methyl-6-[1-(2-methyl-1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide?

The InChIKey is ZYJVESBARJJIDR-RIOOQTRLSA-N. The full InChI is InChI=1S/C89H91N19O8/c1-10-74(111)107-39-13-17-65(52(107)4)108-46-60(45-99-108)83-75(78-84(90)93-47-96-87(78)106(83)7)55-25-33-63(34-26-55)114-64-16-12-15-53(41-64)19-37-70(109)102-61-29-21-56(22-30-61)82-77(80-86(92)95-49-98-89(80)105(82)6)59-28-36-67(69(44-59)113-9)116-73-42-54(40-51(3)101-73)20-38-71(110)103-62-31-23-57(24-32-62)81-76(79-85(91)94-48-97-88(79)104(81)5)58-27-35-66(68(43-58)112-8)115-72-18-11-14-50(2)100-72/h10-12,14-16,18-20,25-28,33-38,40-49,52,56-57,61-62,65H,1,13,17,21-24,29-32,39H2,2-9H3,(H,102,109)(H,103,110)(H2,90,93,96)(H2,91,94,97)(H2,92,95,98)/b37-19+,38-20+.

What are the key properties of (E)-N-[4-[4-amino-5-[4-[[4-[(E)-3-[[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]amino]-3-oxoprop-1-enyl]-6-methyl-2-pyridinyl]oxy]-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]-3-[3-[4-[4-amino-7-methyl-6-[1-(2-methyl-1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide?

(E)-N-[4-[4-amino-5-[4-[[4-[(E)-3-[[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]amino]-3-oxoprop-1-enyl]-6-methyl-2-pyridinyl]oxy]-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]-3-[3-[4-[4-amino-7-methyl-6-[1-(2-methyl-1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide has a molecular weight of 1554.83 g/mol, XLogP of 15.39, 22 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[4-amino-5-[4-[[4-[(E)-3-[[4-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]amino]-3-oxoprop-1-enyl]-6-methyl-2-pyridinyl]oxy]-3-methoxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]cyclohexyl]-3-[3-[4-[4-amino-7-methyl-6-[1-(2-methyl-1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 155309264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).