N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide

C78H64F3N17O6 — CID 134551064

About N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide

N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide (PubChem CID 134551064) has the molecular formula C78H64F3N17O6 and a molecular weight of 1392.48 g/mol. Its IUPAC name is N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide
• PubChem CID: 134551064
• Molecular Formula: C78H64F3N17O6
• Molecular Weight: 1392.48 g/mol
• Exact Mass: 1391.52
• IUPAC Name: N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide
• SMILES: CC#CC(=O)N[C@@H]1CCc2c(-c3ccc(C(=O)Nc4ccc(/C=C/C(=O)N[C@@H]5CCc6c(-c7ccc(Oc8ccc(C(F)(F)F)c(CC#CC(=O)N[C@@H]9CCc%10c(-c%11ccc(Oc%12ccccc%12)cc%11)c%11c(N)ncnc%11n%10C9)c8)cc7)c7c(N)ncnc7n6C5)cn4)cc3)c3c(N)ncnc3n2C1
• InChI: InChI=1S/C78H64F3N17O6/c1-2-7-62(99)92-50-22-31-58-65(68-71(82)86-41-89-74(68)96(58)38-50)45-14-16-48(17-15-45)77(102)95-61-34-12-44(37-85-61)13-35-64(101)94-52-24-33-60-67(70-73(84)88-43-91-76(70)98(60)40-52)47-20-27-55(28-21-47)104-56-29-30-57(78(79,80)81)49(36-56)8-6-11-63(100)93-51-23-32-59-66(69-72(83)87-42-90-75(69)97(59)39-51)46-18-25-54(26-19-46)103-53-9-4-3-5-10-53/h3-5,9-10,12-21,25-30,34-37,41-43,50-52H,8,22-24,31-33,38-40H2,1H3,(H,92,99)(H,93,100)(H,94,101)(H2,82,86,89)(H2,83,87,90)(H2,84,88,91)(H,85,95,102)/b35-13+/t50-,51-,52-/m1/s1
• InChIKey: WWWNPUIUXJTHTO-YTRHRCRTSA-N
• XLogP: 11.19
• TPSA: 317.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1392.48
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide?

The IUPAC name of N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide (CID 134551064) is N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide.

What is the SMILES notation for N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide?

The canonical SMILES for N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide is CC#CC(=O)N[C@@H]1CCc2c(-c3ccc(C(=O)Nc4ccc(/C=C/C(=O)N[C@@H]5CCc6c(-c7ccc(Oc8ccc(C(F)(F)F)c(CC#CC(=O)N[C@@H]9CCc%10c(-c%11ccc(Oc%12ccccc%12)cc%11)c%11c(N)ncnc%11n%10C9)c8)cc7)c7c(N)ncnc7n6C5)cn4)cc3)c3c(N)ncnc3n2C1.

What is the InChIKey of N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide?

The InChIKey is WWWNPUIUXJTHTO-YTRHRCRTSA-N. The full InChI is InChI=1S/C78H64F3N17O6/c1-2-7-62(99)92-50-22-31-58-65(68-71(82)86-41-89-74(68)96(58)38-50)45-14-16-48(17-15-45)77(102)95-61-34-12-44(37-85-61)13-35-64(101)94-52-24-33-60-67(70-73(84)88-43-91-76(70)98(60)40-52)47-20-27-55(28-21-47)104-56-29-30-57(78(79,80)81)49(36-56)8-6-11-63(100)93-51-23-32-59-66(69-72(83)87-42-90-75(69)97(59)39-51)46-18-25-54(26-19-46)103-53-9-4-3-5-10-53/h3-5,9-10,12-21,25-30,34-37,41-43,50-52H,8,22-24,31-33,38-40H2,1H3,(H,92,99)(H,93,100)(H,94,101)(H2,82,86,89)(H2,83,87,90)(H2,84,88,91)(H,85,95,102)/b35-13+/t50-,51-,52-/m1/s1.

What are the key properties of N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide?

N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide has a molecular weight of 1392.48 g/mol, XLogP of 11.19, 15 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E)-3-[[(8R)-4-amino-5-[4-[3-[4-[[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-4-oxobut-2-ynyl]-4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]benzamide is sourced from PubChem (CID 134551064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).