1-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C98H116F2N22O10 — CID 159149572

About 1-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 159149572) has the molecular formula C98H116F2N22O10 and a molecular weight of 1800.15 g/mol. Its IUPAC name is 1-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159149572
• Molecular Formula: C98H116F2N22O10
• Molecular Weight: 1800.15 g/mol
• Exact Mass: 1798.92
• IUPAC Name: 1-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-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(OCCN(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C[C@@H]1C.C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C[C@H]1C.C=CC(=O)N1CCN(c2ncnc3c2CCN(c2c(O)cccc2F)C3)CC1.C=CC(=O)N1CCN(c2ncnc3c2CCN(c2cc(O)ccc2F)C3)CC1
• InChI: InChI=1S/2C29H36N6O3.2C20H22FN5O2/c2*1-5-27(37)35-13-12-34(18-20(35)2)28-24-10-11-33(19-25(24)30-29(31-28)38-15-14-32(3)4)26-17-22(36)16-21-8-6-7-9-23(21)26;1-2-19(28)24-7-9-25(10-8-24)20-15-5-6-26(12-17(15)22-13-23-20)18-11-14(27)3-4-16(18)21;1-2-18(28)24-8-10-25(11-9-24)20-14-6-7-26(12-16(14)22-13-23-20)19-15(21)4-3-5-17(19)27/h2*5-9,16-17,20,36H,1,10-15,18-19H2,2-4H3;2-4,11,13,27H,1,5-10,12H2;2-5,13,27H,1,6-12H2/t2*20-;;/m10../s1
• InChIKey: KJCKAKFMACBXCG-FCXQHQNUSA-N
• XLogP: 9.56
• TPSA: 316.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1800.15
LogP ≤ 5	9.56
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-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 159149572) is 1-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-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-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-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(OCCN(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C[C@@H]1C.C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C[C@H]1C.C=CC(=O)N1CCN(c2ncnc3c2CCN(c2c(O)cccc2F)C3)CC1.C=CC(=O)N1CCN(c2ncnc3c2CCN(c2cc(O)ccc2F)C3)CC1.

What is the InChIKey of 1-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is KJCKAKFMACBXCG-FCXQHQNUSA-N. The full InChI is InChI=1S/2C29H36N6O3.2C20H22FN5O2/c2*1-5-27(37)35-13-12-34(18-20(35)2)28-24-10-11-33(19-25(24)30-29(31-28)38-15-14-32(3)4)26-17-22(36)16-21-8-6-7-9-23(21)26;1-2-19(28)24-7-9-25(10-8-24)20-15-5-6-26(12-17(15)22-13-23-20)18-11-14(27)3-4-16(18)21;1-2-18(28)24-8-10-25(11-9-24)20-14-6-7-26(12-16(14)22-13-23-20)19-15(21)4-3-5-17(19)27/h2*5-9,16-17,20,36H,1,10-15,18-19H2,2-4H3;2-4,11,13,27H,1,5-10,12H2;2-5,13,27H,1,6-12H2/t2*20-;;/m10../s1.

What are the key properties of 1-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1800.15 g/mol, XLogP of 9.56, 20 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[(2R)-4-[2-[2-(dimethylamino)ethoxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159149572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).