1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-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-(3-hydroxy-6-methylnaphthalen-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-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C121H154FN25O11 — CID 158004828

About 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-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-(3-hydroxy-6-methylnaphthalen-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-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-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-(3-hydroxy-6-methylnaphthalen-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-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158004828) has the molecular formula C121H154FN25O11 and a molecular weight of 2153.72 g/mol. Its IUPAC name is 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-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-(3-hydroxy-6-methylnaphthalen-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-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-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-(3-hydroxy-6-methylnaphthalen-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-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158004828
• Molecular Formula: C121H154FN25O11
• Molecular Weight: 2153.72 g/mol
• Exact Mass: 2152.22
• IUPAC Name: 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-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-(3-hydroxy-6-methylnaphthalen-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-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2CCC1CN(c1nc(OC(C)CC)nc3c1CCN(c1cc(O)cc4ccccc14)C3)C2.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cc(O)cc4cc(C)ccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cc(O)ccc2F)C3)CC1
• InChI: InChI=1S/C33H42N6O3.C30H40N8O2.C30H35N5O3.C28H37FN6O3/c1-3-31(41)37-15-17-38(18-16-37)32-28-10-14-39(30-22-26(40)21-25-20-24(2)8-9-27(25)30)23-29(28)34-33(35-32)42-19-7-13-36-11-5-4-6-12-36;1-3-27(39)36-15-17-37(18-16-36)29-23-10-14-38(28-22(2)8-9-25-24(28)20-31-34-25)21-26(23)32-30(33-29)40-19-7-13-35-11-5-4-6-12-35;1-4-19(3)38-30-31-26-18-33(27-15-23(36)14-20-8-6-7-9-24(20)27)13-12-25(26)29(32-30)34-16-21-10-11-22(17-34)35(21)28(37)5-2;1-2-26(37)33-14-16-34(17-15-33)27-22-9-13-35(25-19-21(36)7-8-23(25)29)20-24(22)30-28(31-27)38-18-6-12-32-10-4-3-5-11-32/h3,8-9,20-22,40H,1,4-7,10-19,23H2,2H3;3,8-9,20H,1,4-7,10-19,21H2,2H3,(H,31,34);5-9,14-15,19,21-22,36H,2,4,10-13,16-18H2,1,3H3;2,7-8,19,36H,1,3-6,9-18,20H2
• InChIKey: FEDWZDASKXDTKZ-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 346.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2153.72
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

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 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-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-(3-hydroxy-6-methylnaphthalen-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-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-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-(3-hydroxy-6-methylnaphthalen-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-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 158004828) is 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-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-(3-hydroxy-6-methylnaphthalen-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-(3-piperidin-1-ylpropoxy)-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-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-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-(3-hydroxy-6-methylnaphthalen-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-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-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-(3-hydroxy-6-methylnaphthalen-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-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1CN(c1nc(OC(C)CC)nc3c1CCN(c1cc(O)cc4ccccc14)C3)C2.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2c(C)ccc4[nH]ncc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cc(O)cc4cc(C)ccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cc(O)ccc2F)C3)CC1.

What is the InChIKey of 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-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-(3-hydroxy-6-methylnaphthalen-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-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is FEDWZDASKXDTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O3.C30H40N8O2.C30H35N5O3.C28H37FN6O3/c1-3-31(41)37-15-17-38(18-16-37)32-28-10-14-39(30-22-26(40)21-25-20-24(2)8-9-27(25)30)23-29(28)34-33(35-32)42-19-7-13-36-11-5-4-6-12-36;1-3-27(39)36-15-17-37(18-16-36)29-23-10-14-38(28-22(2)8-9-25-24(28)20-31-34-25)21-26(23)32-30(33-29)40-19-7-13-35-11-5-4-6-12-35;1-4-19(3)38-30-31-26-18-33(27-15-23(36)14-20-8-6-7-9-24(20)27)13-12-25(26)29(32-30)34-16-21-10-11-22(17-34)35(21)28(37)5-2;1-2-26(37)33-14-16-34(17-15-33)27-22-9-13-35(25-19-21(36)7-8-23(25)29)20-24(22)30-28(31-27)38-18-6-12-32-10-4-3-5-11-32/h3,8-9,20-22,40H,1,4-7,10-19,23H2,2H3;3,8-9,20H,1,4-7,10-19,21H2,2H3,(H,31,34);5-9,14-15,19,21-22,36H,2,4,10-13,16-18H2,1,3H3;2,7-8,19,36H,1,3-6,9-18,20H2.

What are the key properties of 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-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-(3-hydroxy-6-methylnaphthalen-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-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-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-(3-hydroxy-6-methylnaphthalen-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-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 2153.72 g/mol, XLogP of 15.02, 30 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-butan-2-yloxy-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[4-[7-(2-fluoro-5-hydroxyphenyl)-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-(3-hydroxy-6-methylnaphthalen-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-(3-piperidin-1-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158004828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).