1-[4-[8-(3-hydroxynaphthalen-1-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-methyl-8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)

C92H88N26O9 — CID 161496624

About 1-[4-[8-(3-hydroxynaphthalen-1-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-methyl-8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)

1-[4-[8-(3-hydroxynaphthalen-1-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-methyl-8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one) (PubChem CID 161496624) has the molecular formula C92H88N26O9 and a molecular weight of 1701.89 g/mol. Its IUPAC name is 1-[4-[8-(3-hydroxynaphthalen-1-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-methyl-8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one).

Molecular Properties

• Compound Name: 1-[4-[8-(3-hydroxynaphthalen-1-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-methyl-8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)
• PubChem CID: 161496624
• Molecular Formula: C92H88N26O9
• Molecular Weight: 1701.89 g/mol
• Exact Mass: 1700.72
• IUPAC Name: 1-[4-[8-(3-hydroxynaphthalen-1-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-methyl-8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)
• SMILES: C=CC(=O)N1CCN(c2ncnc3c(Oc4c(C)ccc5[nH]ncc45)nc(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(Oc4c(C)ccc5[nH]ncc45)nc(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(Oc4c(C)ccc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(Oc4cc(O)cc5ccccc45)nccc23)CC1
• InChI: InChI=1S/C24H21N5O3.2C23H23N7O2.C22H21N7O2/c1-2-21(31)28-9-11-29(12-10-28)23-19-7-8-25-24(22(19)26-15-27-23)32-20-14-17(30)13-16-5-3-4-6-18(16)20;2*1-4-19(31)29-7-9-30(10-8-29)22-16-11-15(3)27-23(20(16)24-13-25-22)32-21-14(2)5-6-18-17(21)12-26-28-18;1-3-18(30)28-8-10-29(11-9-28)21-15-6-7-23-22(19(15)24-13-25-21)31-20-14(2)4-5-17-16(20)12-26-27-17/h2-8,13-15,30H,1,9-12H2;2*4-6,11-13H,1,7-10H2,2-3H3,(H,26,28);3-7,12-13H,1,8-11H2,2H3,(H,26,27)
• InChIKey: WGHGQUUEODIWNU-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 392.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1701.89
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(3-hydroxynaphthalen-1-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-methyl-8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)?

The IUPAC name of 1-[4-[8-(3-hydroxynaphthalen-1-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-methyl-8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one) (CID 161496624) is 1-[4-[8-(3-hydroxynaphthalen-1-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-methyl-8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one).

What is the SMILES notation for 1-[4-[8-(3-hydroxynaphthalen-1-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-methyl-8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)?

The canonical SMILES for 1-[4-[8-(3-hydroxynaphthalen-1-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-methyl-8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one) is C=CC(=O)N1CCN(c2ncnc3c(Oc4c(C)ccc5[nH]ncc45)nc(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(Oc4c(C)ccc5[nH]ncc45)nc(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(Oc4c(C)ccc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(Oc4cc(O)cc5ccccc45)nccc23)CC1.

What is the InChIKey of 1-[4-[8-(3-hydroxynaphthalen-1-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-methyl-8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)?

The InChIKey is WGHGQUUEODIWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3.2C23H23N7O2.C22H21N7O2/c1-2-21(31)28-9-11-29(12-10-28)23-19-7-8-25-24(22(19)26-15-27-23)32-20-14-17(30)13-16-5-3-4-6-18(16)20;2*1-4-19(31)29-7-9-30(10-8-29)22-16-11-15(3)27-23(20(16)24-13-25-22)32-21-14(2)5-6-18-17(21)12-26-28-18;1-3-18(30)28-8-10-29(11-9-28)21-15-6-7-23-22(19(15)24-13-25-21)31-20-14(2)4-5-17-16(20)12-26-27-17/h2-8,13-15,30H,1,9-12H2;2*4-6,11-13H,1,7-10H2,2-3H3,(H,26,28);3-7,12-13H,1,8-11H2,2H3,(H,26,27).

What are the key properties of 1-[4-[8-(3-hydroxynaphthalen-1-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-methyl-8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)?

1-[4-[8-(3-hydroxynaphthalen-1-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-methyl-8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one) has a molecular weight of 1701.89 g/mol, XLogP of 12.64, 16 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-(3-hydroxynaphthalen-1-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-methyl-8-[(5-methyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one) is sourced from PubChem (CID 161496624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).