6-[2-[4-[2-[4-[[(3R)-3-(1-cyclopropylethenylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-3H-pyridin-4-one;3-[2-[4-[2-[4-[(3-ethylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(2-fluoro-3-hydroxypropyl)amino]propyl]-1,6-dihydropyridazine-4,5-dione;5-hydroxy-4-[3-hydroxy-2-[4-[2-[4-[[(3R)-3-(3-hydroxyprop-1-en-2-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one

C91H102FN11O10 — CID 167545889

About 6-[2-[4-[2-[4-[[(3R)-3-(1-cyclopropylethenylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-3H-pyridin-4-one;3-[2-[4-[2-[4-[(3-ethylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(2-fluoro-3-hydroxypropyl)amino]propyl]-1,6-dihydropyridazine-4,5-dione;5-hydroxy-4-[3-hydroxy-2-[4-[2-[4-[[(3R)-3-(3-hydroxyprop-1-en-2-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one

6-[2-[4-[2-[4-[[(3R)-3-(1-cyclopropylethenylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-3H-pyridin-4-one;3-[2-[4-[2-[4-[(3-ethylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(2-fluoro-3-hydroxypropyl)amino]propyl]-1,6-dihydropyridazine-4,5-dione;5-hydroxy-4-[3-hydroxy-2-[4-[2-[4-[[(3R)-3-(3-hydroxyprop-1-en-2-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one (PubChem CID 167545889) has the molecular formula C91H102FN11O10 and a molecular weight of 1528.88 g/mol. Its IUPAC name is 6-[2-[4-[2-[4-[[(3R)-3-(1-cyclopropylethenylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-3H-pyridin-4-one;3-[2-[4-[2-[4-[(3-ethylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(2-fluoro-3-hydroxypropyl)amino]propyl]-1,6-dihydropyridazine-4,5-dione;5-hydroxy-4-[3-hydroxy-2-[4-[2-[4-[[(3R)-3-(3-hydroxyprop-1-en-2-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 6-[2-[4-[2-[4-[[(3R)-3-(1-cyclopropylethenylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-3H-pyridin-4-one;3-[2-[4-[2-[4-[(3-ethylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(2-fluoro-3-hydroxypropyl)amino]propyl]-1,6-dihydropyridazine-4,5-dione;5-hydroxy-4-[3-hydroxy-2-[4-[2-[4-[[(3R)-3-(3-hydroxyprop-1-en-2-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one
• PubChem CID: 167545889
• Molecular Formula: C91H102FN11O10
• Molecular Weight: 1528.88 g/mol
• Exact Mass: 1527.78
• IUPAC Name: 6-[2-[4-[2-[4-[[(3R)-3-(1-cyclopropylethenylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-3H-pyridin-4-one;3-[2-[4-[2-[4-[(3-ethylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(2-fluoro-3-hydroxypropyl)amino]propyl]-1,6-dihydropyridazine-4,5-dione;5-hydroxy-4-[3-hydroxy-2-[4-[2-[4-[[(3R)-3-(3-hydroxyprop-1-en-2-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one
• SMILES: C=C(CO)N[C@@H]1CCN(Cc2ccc(C#Cc3ccc(C(CO)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1.C=C(N[C@@H]1CCN(Cc2ccc(C#Cc3ccc(C(CO)CC4=C(O)C(=O)CC=N4)cc3)cc2)C1)C1CC1.CCC1CN(Cc2ccc(C#Cc3ccc(C(CNCC(F)CO)CC4=NNCC(=O)C4=O)cc3)cc2)C1
• InChI: InChI=1S/C32H35N3O3.C30H35FN4O3.C29H32N4O4/c1-22(26-12-13-26)34-29-15-17-35(20-29)19-25-6-4-23(5-7-25)2-3-24-8-10-27(11-9-24)28(21-36)18-30-32(38)31(37)14-16-33-30;1-2-21-17-35(18-21)19-24-7-5-22(6-8-24)3-4-23-9-11-25(12-10-23)26(14-32-15-27(31)20-36)13-28-30(38)29(37)16-33-34-28;1-20(17-34)32-26-12-13-33(16-26)15-23-6-4-21(5-7-23)2-3-22-8-10-24(11-9-22)25(18-35)14-27-28(36)29(37)31-19-30-27/h4-11,16,26,28-29,34,36,38H,1,12-15,17-21H2;5-12,21,26-27,32-33,36H,2,13-20H2,1H3;4-11,19,25-26,32,34-36H,1,12-18H2,(H,30,31,37)/t28?,29-;;25?,26-/m1.1/s1
• InChIKey: TXMSMLVIYCHRJX-APIFKYCNSA-N
• XLogP: 8.74
• TPSA: 300.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1528.88
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-[4-[[(3R)-3-(1-cyclopropylethenylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-3H-pyridin-4-one;3-[2-[4-[2-[4-[(3-ethylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(2-fluoro-3-hydroxypropyl)amino]propyl]-1,6-dihydropyridazine-4,5-dione;5-hydroxy-4-[3-hydroxy-2-[4-[2-[4-[[(3R)-3-(3-hydroxyprop-1-en-2-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one?

The IUPAC name of 6-[2-[4-[2-[4-[[(3R)-3-(1-cyclopropylethenylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-3H-pyridin-4-one;3-[2-[4-[2-[4-[(3-ethylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(2-fluoro-3-hydroxypropyl)amino]propyl]-1,6-dihydropyridazine-4,5-dione;5-hydroxy-4-[3-hydroxy-2-[4-[2-[4-[[(3R)-3-(3-hydroxyprop-1-en-2-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one (CID 167545889) is 6-[2-[4-[2-[4-[[(3R)-3-(1-cyclopropylethenylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-3H-pyridin-4-one;3-[2-[4-[2-[4-[(3-ethylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(2-fluoro-3-hydroxypropyl)amino]propyl]-1,6-dihydropyridazine-4,5-dione;5-hydroxy-4-[3-hydroxy-2-[4-[2-[4-[[(3R)-3-(3-hydroxyprop-1-en-2-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one.

What is the SMILES notation for 6-[2-[4-[2-[4-[[(3R)-3-(1-cyclopropylethenylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-3H-pyridin-4-one;3-[2-[4-[2-[4-[(3-ethylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(2-fluoro-3-hydroxypropyl)amino]propyl]-1,6-dihydropyridazine-4,5-dione;5-hydroxy-4-[3-hydroxy-2-[4-[2-[4-[[(3R)-3-(3-hydroxyprop-1-en-2-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one?

The canonical SMILES for 6-[2-[4-[2-[4-[[(3R)-3-(1-cyclopropylethenylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-3H-pyridin-4-one;3-[2-[4-[2-[4-[(3-ethylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(2-fluoro-3-hydroxypropyl)amino]propyl]-1,6-dihydropyridazine-4,5-dione;5-hydroxy-4-[3-hydroxy-2-[4-[2-[4-[[(3R)-3-(3-hydroxyprop-1-en-2-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one is C=C(CO)N[C@@H]1CCN(Cc2ccc(C#Cc3ccc(C(CO)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1.C=C(N[C@@H]1CCN(Cc2ccc(C#Cc3ccc(C(CO)CC4=C(O)C(=O)CC=N4)cc3)cc2)C1)C1CC1.CCC1CN(Cc2ccc(C#Cc3ccc(C(CNCC(F)CO)CC4=NNCC(=O)C4=O)cc3)cc2)C1.

What is the InChIKey of 6-[2-[4-[2-[4-[[(3R)-3-(1-cyclopropylethenylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-3H-pyridin-4-one;3-[2-[4-[2-[4-[(3-ethylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(2-fluoro-3-hydroxypropyl)amino]propyl]-1,6-dihydropyridazine-4,5-dione;5-hydroxy-4-[3-hydroxy-2-[4-[2-[4-[[(3R)-3-(3-hydroxyprop-1-en-2-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one?

The InChIKey is TXMSMLVIYCHRJX-APIFKYCNSA-N. The full InChI is InChI=1S/C32H35N3O3.C30H35FN4O3.C29H32N4O4/c1-22(26-12-13-26)34-29-15-17-35(20-29)19-25-6-4-23(5-7-25)2-3-24-8-10-27(11-9-24)28(21-36)18-30-32(38)31(37)14-16-33-30;1-2-21-17-35(18-21)19-24-7-5-22(6-8-24)3-4-23-9-11-25(12-10-23)26(14-32-15-27(31)20-36)13-28-30(38)29(37)16-33-34-28;1-20(17-34)32-26-12-13-33(16-26)15-23-6-4-21(5-7-23)2-3-22-8-10-24(11-9-22)25(18-35)14-27-28(36)29(37)31-19-30-27/h4-11,16,26,28-29,34,36,38H,1,12-15,17-21H2;5-12,21,26-27,32-33,36H,2,13-20H2,1H3;4-11,19,25-26,32,34-36H,1,12-18H2,(H,30,31,37)/t28?,29-;;25?,26-/m1.1/s1.

What are the key properties of 6-[2-[4-[2-[4-[[(3R)-3-(1-cyclopropylethenylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-3H-pyridin-4-one;3-[2-[4-[2-[4-[(3-ethylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(2-fluoro-3-hydroxypropyl)amino]propyl]-1,6-dihydropyridazine-4,5-dione;5-hydroxy-4-[3-hydroxy-2-[4-[2-[4-[[(3R)-3-(3-hydroxyprop-1-en-2-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one?

6-[2-[4-[2-[4-[[(3R)-3-(1-cyclopropylethenylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-3H-pyridin-4-one;3-[2-[4-[2-[4-[(3-ethylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(2-fluoro-3-hydroxypropyl)amino]propyl]-1,6-dihydropyridazine-4,5-dione;5-hydroxy-4-[3-hydroxy-2-[4-[2-[4-[[(3R)-3-(3-hydroxyprop-1-en-2-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one has a molecular weight of 1528.88 g/mol, XLogP of 8.74, 29 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2-[4-[[(3R)-3-(1-cyclopropylethenylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]-3-hydroxypropyl]-5-hydroxy-3H-pyridin-4-one;3-[2-[4-[2-[4-[(3-ethylazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(2-fluoro-3-hydroxypropyl)amino]propyl]-1,6-dihydropyridazine-4,5-dione;5-hydroxy-4-[3-hydroxy-2-[4-[2-[4-[[(3R)-3-(3-hydroxyprop-1-en-2-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]phenyl]propyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 167545889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).