(E)-4-[[(E)-3-[[1-amino-4-[5-fluoro-2-methyl-4-(12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-5-ylamino)phenoxy]-2-pyridinylidene]amino]prop-2-enyl]-methylamino]-1-[5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one

C57H55F2N19O5 — CID 174065819

About (E)-4-[[(E)-3-[[1-amino-4-[5-fluoro-2-methyl-4-(12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-5-ylamino)phenoxy]-2-pyridinylidene]amino]prop-2-enyl]-methylamino]-1-[5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one

(E)-4-[[(E)-3-[[1-amino-4-[5-fluoro-2-methyl-4-(12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-5-ylamino)phenoxy]-2-pyridinylidene]amino]prop-2-enyl]-methylamino]-1-[5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one (PubChem CID 174065819) has the molecular formula C57H55F2N19O5 and a molecular weight of 1124.19 g/mol. Its IUPAC name is (E)-4-[[(E)-3-[[1-amino-4-[5-fluoro-2-methyl-4-(12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-5-ylamino)phenoxy]-2-pyridinylidene]amino]prop-2-enyl]-methylamino]-1-[5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-[[(E)-3-[[1-amino-4-[5-fluoro-2-methyl-4-(12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-5-ylamino)phenoxy]-2-pyridinylidene]amino]prop-2-enyl]-methylamino]-1-[5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one
• PubChem CID: 174065819
• Molecular Formula: C57H55F2N19O5
• Molecular Weight: 1124.19 g/mol
• Exact Mass: 1123.46
• IUPAC Name: (E)-4-[[(E)-3-[[1-amino-4-[5-fluoro-2-methyl-4-(12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-5-ylamino)phenoxy]-2-pyridinylidene]amino]prop-2-enyl]-methylamino]-1-[5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one
• SMILES: Cc1cc(Nc2ncnc3cc4c(nc23)N2CCNC(CO4)C2)c(F)cc1Oc1ccn(N)/c(=N/C=C/CN(C)C/C=C/C(=O)N2CCN3CC2COc2cc4ncnc(Nc5cc(C)c(Oc6ccn7ncnc7c6)cc5F)c4nc23)c1
• InChI: InChI=1S/C57H55F2N19O5/c1-33-18-41(69-54-52-43(63-30-66-54)24-47-56(71-52)74-15-10-61-35(26-74)28-80-47)39(58)22-45(33)82-37-7-13-77(60)49(20-37)62-9-5-12-73(3)11-4-6-51(79)76-17-16-75-27-36(76)29-81-48-25-44-53(72-57(48)75)55(67-31-64-44)70-42-19-34(2)46(23-40(42)59)83-38-8-14-78-50(21-38)65-32-68-78/h4-9,13-14,18-25,30-32,35-36,61H,10-12,15-17,26-29,60H2,1-3H3,(H,63,66,69)(H,64,67,70)/b6-4+,9-5+,62-49+
• InChIKey: OHZKXJZPNGTJOB-SNCRAYQASA-N
• XLogP: 6.07
• TPSA: 253.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.19
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(E)-3-[[1-amino-4-[5-fluoro-2-methyl-4-(12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-5-ylamino)phenoxy]-2-pyridinylidene]amino]prop-2-enyl]-methylamino]-1-[5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one?

The IUPAC name of (E)-4-[[(E)-3-[[1-amino-4-[5-fluoro-2-methyl-4-(12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-5-ylamino)phenoxy]-2-pyridinylidene]amino]prop-2-enyl]-methylamino]-1-[5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one (CID 174065819) is (E)-4-[[(E)-3-[[1-amino-4-[5-fluoro-2-methyl-4-(12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-5-ylamino)phenoxy]-2-pyridinylidene]amino]prop-2-enyl]-methylamino]-1-[5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-[[(E)-3-[[1-amino-4-[5-fluoro-2-methyl-4-(12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-5-ylamino)phenoxy]-2-pyridinylidene]amino]prop-2-enyl]-methylamino]-1-[5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-[[(E)-3-[[1-amino-4-[5-fluoro-2-methyl-4-(12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-5-ylamino)phenoxy]-2-pyridinylidene]amino]prop-2-enyl]-methylamino]-1-[5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one is Cc1cc(Nc2ncnc3cc4c(nc23)N2CCNC(CO4)C2)c(F)cc1Oc1ccn(N)/c(=N/C=C/CN(C)C/C=C/C(=O)N2CCN3CC2COc2cc4ncnc(Nc5cc(C)c(Oc6ccn7ncnc7c6)cc5F)c4nc23)c1.

What is the InChIKey of (E)-4-[[(E)-3-[[1-amino-4-[5-fluoro-2-methyl-4-(12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-5-ylamino)phenoxy]-2-pyridinylidene]amino]prop-2-enyl]-methylamino]-1-[5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one?

The InChIKey is OHZKXJZPNGTJOB-SNCRAYQASA-N. The full InChI is InChI=1S/C57H55F2N19O5/c1-33-18-41(69-54-52-43(63-30-66-54)24-47-56(71-52)74-15-10-61-35(26-74)28-80-47)39(58)22-45(33)82-37-7-13-77(60)49(20-37)62-9-5-12-73(3)11-4-6-51(79)76-17-16-75-27-36(76)29-81-48-25-44-53(72-57(48)75)55(67-31-64-44)70-42-19-34(2)46(23-40(42)59)83-38-8-14-78-50(21-38)65-32-68-78/h4-9,13-14,18-25,30-32,35-36,61H,10-12,15-17,26-29,60H2,1-3H3,(H,63,66,69)(H,64,67,70)/b6-4+,9-5+,62-49+.

What are the key properties of (E)-4-[[(E)-3-[[1-amino-4-[5-fluoro-2-methyl-4-(12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-5-ylamino)phenoxy]-2-pyridinylidene]amino]prop-2-enyl]-methylamino]-1-[5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one?

(E)-4-[[(E)-3-[[1-amino-4-[5-fluoro-2-methyl-4-(12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-5-ylamino)phenoxy]-2-pyridinylidene]amino]prop-2-enyl]-methylamino]-1-[5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one has a molecular weight of 1124.19 g/mol, XLogP of 6.07, 14 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[(E)-3-[[1-amino-4-[5-fluoro-2-methyl-4-(12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-5-ylamino)phenoxy]-2-pyridinylidene]amino]prop-2-enyl]-methylamino]-1-[5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]but-2-en-1-one is sourced from PubChem (CID 174065819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).