4-(2-but-3-enoxy-4-pyridinyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene

C46H50N10O2 — CID 157143382

About 4-(2-but-3-enoxy-4-pyridinyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene

4-(2-but-3-enoxy-4-pyridinyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene (PubChem CID 157143382) has the molecular formula C46H50N10O2 and a molecular weight of 774.97 g/mol. Its IUPAC name is 4-(2-but-3-enoxy-4-pyridinyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene.

Molecular Properties

• Compound Name: 4-(2-but-3-enoxy-4-pyridinyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
• PubChem CID: 157143382
• Molecular Formula: C46H50N10O2
• Molecular Weight: 774.97 g/mol
• Exact Mass: 774.41
• IUPAC Name: 4-(2-but-3-enoxy-4-pyridinyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
• SMILES: C=CCCOc1cc(-c2ccnc(Nc3cccc(CN(C)CC=C)c3)n2)ccn1.CN1C/C=C\CCOc2cc(ccn2)-c2ccnc(n2)Nc2cccc(c2)C1
• InChI: InChI=1S/C24H27N5O.C22H23N5O/c1-4-6-15-30-23-17-20(10-12-25-23)22-11-13-26-24(28-22)27-21-9-7-8-19(16-21)18-29(3)14-5-2;1-27-12-3-2-4-13-28-21-15-18(8-10-23-21)20-9-11-24-22(26-20)25-19-7-5-6-17(14-19)16-27/h4-5,7-13,16-17H,1-2,6,14-15,18H2,3H3,(H,26,27,28);2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,24,25,26)/b;3-2-
• InChIKey: AKKYIXPLQBVRSF-AHNKWOMYSA-N
• XLogP: 8.91
• TPSA: 126.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.97
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enoxy-4-pyridinyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?

The IUPAC name of 4-(2-but-3-enoxy-4-pyridinyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene (CID 157143382) is 4-(2-but-3-enoxy-4-pyridinyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene.

What is the SMILES notation for 4-(2-but-3-enoxy-4-pyridinyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?

The canonical SMILES for 4-(2-but-3-enoxy-4-pyridinyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene is C=CCCOc1cc(-c2ccnc(Nc3cccc(CN(C)CC=C)c3)n2)ccn1.CN1C/C=C\CCOc2cc(ccn2)-c2ccnc(n2)Nc2cccc(c2)C1.

What is the InChIKey of 4-(2-but-3-enoxy-4-pyridinyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?

The InChIKey is AKKYIXPLQBVRSF-AHNKWOMYSA-N. The full InChI is InChI=1S/C24H27N5O.C22H23N5O/c1-4-6-15-30-23-17-20(10-12-25-23)22-11-13-26-24(28-22)27-21-9-7-8-19(16-21)18-29(3)14-5-2;1-27-12-3-2-4-13-28-21-15-18(8-10-23-21)20-9-11-24-22(26-20)25-19-7-5-6-17(14-19)16-27/h4-5,7-13,16-17H,1-2,6,14-15,18H2,3H3,(H,26,27,28);2-3,5-11,14-15H,4,12-13,16H2,1H3,(H,24,25,26)/b;3-2-.

What are the key properties of 4-(2-but-3-enoxy-4-pyridinyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?

4-(2-but-3-enoxy-4-pyridinyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene has a molecular weight of 774.97 g/mol, XLogP of 8.91, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-but-3-enoxy-4-pyridinyl)-N-[3-[[methyl(prop-2-enyl)amino]methyl]phenyl]pyrimidin-2-amine;(16E)-14-methyl-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene is sourced from PubChem (CID 157143382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).