1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(diethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C89H117FN22O7 — CID 165069757

About 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(diethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(diethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 165069757) has the molecular formula C89H117FN22O7 and a molecular weight of 1626.06 g/mol. Its IUPAC name is 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(diethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(diethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165069757
• Molecular Formula: C89H117FN22O7
• Molecular Weight: 1626.06 g/mol
• Exact Mass: 1624.95
• IUPAC Name: 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(diethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2c(F)c(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1.[H]/N=C/c1c(N)ccc(C)c1N1CCc2c(nc(OCCN(CC)CC)nc2N2CCN(C(=O)C=C)CC2)C1
• InChI: InChI=1S/C32H39FN6O3.C29H38N8O2.C28H40N8O2/c1-2-28(41)37-16-18-38(19-17-37)31-25-11-15-39(30-24-10-5-4-9-23(24)21-27(40)29(30)33)22-26(25)34-32(35-31)42-20-8-14-36-12-6-3-7-13-36;1-3-26(38)35-13-15-36(16-14-35)28-22-9-12-37(27-21(2)7-8-24-23(27)19-30-33-24)20-25(22)31-29(32-28)39-18-17-34-10-5-4-6-11-34;1-5-25(37)34-12-14-35(15-13-34)27-21-10-11-36(26-20(4)8-9-23(30)22(26)18-29)19-24(21)31-28(32-27)38-17-16-33(6-2)7-3/h2,4-5,9-10,21,40H,1,3,6-8,11-20,22H2;3,7-8,19H,1,4-6,9-18,20H2,2H3,(H,30,33);5,8-9,18,29H,1,6-7,10-17,19,30H2,2-4H3/b;;29-18+
• InChIKey: SOIUHZLMASNVQB-HNBOPCQBSA-N
• XLogP: 9.53
• TPSA: 293.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1626.06
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(diethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(diethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 165069757) is 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(diethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(diethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(diethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2c(F)c(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1.[H]/N=C/c1c(N)ccc(C)c1N1CCc2c(nc(OCCN(CC)CC)nc2N2CCN(C(=O)C=C)CC2)C1.

What is the InChIKey of 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(diethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is SOIUHZLMASNVQB-HNBOPCQBSA-N. The full InChI is InChI=1S/C32H39FN6O3.C29H38N8O2.C28H40N8O2/c1-2-28(41)37-16-18-38(19-17-37)31-25-11-15-39(30-24-10-5-4-9-23(24)21-27(40)29(30)33)22-26(25)34-32(35-31)42-20-8-14-36-12-6-3-7-13-36;1-3-26(38)35-13-15-36(16-14-35)28-22-9-12-37(27-21(2)7-8-24-23(27)19-30-33-24)20-25(22)31-29(32-28)39-18-17-34-10-5-4-6-11-34;1-5-25(37)34-12-14-35(15-13-34)27-21-10-11-36(26-20(4)8-9-23(30)22(26)18-29)19-24(21)31-28(32-27)38-17-16-33(6-2)7-3/h2,4-5,9-10,21,40H,1,3,6-8,11-20,22H2;3,7-8,19H,1,4-6,9-18,20H2,2H3,(H,30,33);5,8-9,18,29H,1,6-7,10-17,19,30H2,2-4H3/b;;29-18+.

What are the key properties of 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(diethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(diethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1626.06 g/mol, XLogP of 9.53, 25 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(3-amino-2-methanimidoyl-6-methylphenyl)-2-[2-(diethylamino)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165069757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).