(E)-4-(dimethylamino)-1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(2-hydroxy-3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one

C96H121N19O11 — CID 163692186

About (E)-4-(dimethylamino)-1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(2-hydroxy-3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one

(E)-4-(dimethylamino)-1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(2-hydroxy-3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one (PubChem CID 163692186) has the molecular formula C96H121N19O11 and a molecular weight of 1717.15 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(2-hydroxy-3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(2-hydroxy-3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
• PubChem CID: 163692186
• Molecular Formula: C96H121N19O11
• Molecular Weight: 1717.15 g/mol
• Exact Mass: 1715.95
• IUPAC Name: (E)-4-(dimethylamino)-1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(2-hydroxy-3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC(O)CN3CCCCC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3=O)CC1.C[C@H](CN(C)C)Oc1nc2c(c(N3CCN(C(=O)/C=C/CN(C)C)CC3)n1)CCN(c1cc(O)cc3ccccc13)C2
• InChI: InChI=1S/C32H43N7O3.C32H38N6O4.C32H40N6O4/c1-23(21-36(4)5)42-32-33-28-22-39(29-20-25(40)19-24-9-6-7-10-26(24)29)14-12-27(28)31(34-32)38-17-15-37(16-18-38)30(41)11-8-13-35(2)3;1-2-28(40)36-16-18-37(19-17-36)30-26-11-15-38(27-22-24(39)21-23-9-4-5-10-25(23)27)31(41)29(26)33-32(34-30)42-20-8-14-35-12-6-3-7-13-35;1-2-30(41)36-14-16-37(17-15-36)31-27-10-13-38(29-19-24(39)18-23-8-4-5-9-26(23)29)21-28(27)33-32(34-31)42-22-25(40)20-35-11-6-3-7-12-35/h6-11,19-20,23,40H,12-18,21-22H2,1-5H3;2,4-5,9-10,21-22,39H,1,3,6-8,11-20H2;2,4-5,8-9,18-19,25,39-40H,1,3,6-7,10-17,20-22H2/b11-8+;;/t23-;;/m1../s1
• InChIKey: JTXHSSFBASHEMA-SMTOXYCESA-N
• XLogP: 9.58
• TPSA: 296.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1717.15
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(2-hydroxy-3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?

The IUPAC name of (E)-4-(dimethylamino)-1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(2-hydroxy-3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one (CID 163692186) is (E)-4-(dimethylamino)-1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(2-hydroxy-3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(2-hydroxy-3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?

The canonical SMILES for (E)-4-(dimethylamino)-1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(2-hydroxy-3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one is C=CC(=O)N1CCN(c2nc(OCC(O)CN3CCCCC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3=O)CC1.C[C@H](CN(C)C)Oc1nc2c(c(N3CCN(C(=O)/C=C/CN(C)C)CC3)n1)CCN(c1cc(O)cc3ccccc13)C2.

What is the InChIKey of (E)-4-(dimethylamino)-1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(2-hydroxy-3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?

The InChIKey is JTXHSSFBASHEMA-SMTOXYCESA-N. The full InChI is InChI=1S/C32H43N7O3.C32H38N6O4.C32H40N6O4/c1-23(21-36(4)5)42-32-33-28-22-39(29-20-25(40)19-24-9-6-7-10-26(24)29)14-12-27(28)31(34-32)38-17-15-37(16-18-38)30(41)11-8-13-35(2)3;1-2-28(40)36-16-18-37(19-17-36)30-26-11-15-38(27-22-24(39)21-23-9-4-5-10-25(23)27)31(41)29(26)33-32(34-30)42-20-8-14-35-12-6-3-7-13-35;1-2-30(41)36-14-16-37(17-15-36)31-27-10-13-38(29-19-24(39)18-23-8-4-5-9-26(23)29)21-28(27)33-32(34-31)42-22-25(40)20-35-11-6-3-7-12-35/h6-11,19-20,23,40H,12-18,21-22H2,1-5H3;2,4-5,9-10,21-22,39H,1,3,6-8,11-20H2;2,4-5,8-9,18-19,25,39-40H,1,3,6-7,10-17,20-22H2/b11-8+;;/t23-;;/m1../s1.

What are the key properties of (E)-4-(dimethylamino)-1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(2-hydroxy-3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?

(E)-4-(dimethylamino)-1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(2-hydroxy-3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one has a molecular weight of 1717.15 g/mol, XLogP of 9.58, 25 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(2-hydroxy-3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 163692186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).