1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-hydroxy-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(2-hydroxy-6-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-hydroxy-2-propan-2-yloxyphenyl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C117H160N24O14 — CID 163488979

About 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-hydroxy-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(2-hydroxy-6-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-hydroxy-2-propan-2-yloxyphenyl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-hydroxy-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(2-hydroxy-6-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-hydroxy-2-propan-2-yloxyphenyl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 163488979) has the molecular formula C117H160N24O14 and a molecular weight of 2126.72 g/mol. Its IUPAC name is 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-hydroxy-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(2-hydroxy-6-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-hydroxy-2-propan-2-yloxyphenyl)-2-(4-piperidin-1-ylbutan-2-yloxy)-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-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-hydroxy-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(2-hydroxy-6-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-hydroxy-2-propan-2-yloxyphenyl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 163488979
• Molecular Formula: C117H160N24O14
• Molecular Weight: 2126.72 g/mol
• Exact Mass: 2125.25
• IUPAC Name: 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-hydroxy-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(2-hydroxy-6-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-hydroxy-2-propan-2-yloxyphenyl)-2-(4-piperidin-1-ylbutan-2-yloxy)-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(OC(C)CCN3CCCCC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC(C)CCN3CCCCC3)nc3c2CCN(c2cc(O)ccc2OC(C)C)C3)CC1.C=CC(=O)N1CCN(c2nc(OC(C)CN(C)C)nc3c2CCN(c2c(C)cccc2O)C3)CC1.C=CC(=O)N1CCN(c2nc(O[C@H](C)CN(C)C)nc3c2CCN(c2cc(O)ccc2OC)C3)CC1
• InChI: InChI=1S/C33H42N6O3.C32H46N6O4.C26H36N6O4.C26H36N6O3/c1-3-31(41)37-17-19-38(20-18-37)32-28-12-16-39(30-22-26(40)21-25-9-5-6-10-27(25)30)23-29(28)34-33(35-32)42-24(2)11-15-36-13-7-4-8-14-36;1-5-30(40)36-17-19-37(20-18-36)31-26-12-16-38(28-21-25(39)9-10-29(28)41-23(2)3)22-27(26)33-32(34-31)42-24(4)11-15-35-13-7-6-8-14-35;1-6-24(34)30-11-13-31(14-12-30)25-20-9-10-32(22-15-19(33)7-8-23(22)35-5)17-21(20)27-26(28-25)36-18(2)16-29(3)4;1-6-23(34)30-12-14-31(15-13-30)25-20-10-11-32(24-18(2)8-7-9-22(24)33)17-21(20)27-26(28-25)35-19(3)16-29(4)5/h3,5-6,9-10,21-22,24,40H,1,4,7-8,11-20,23H2,2H3;5,9-10,21,23-24,39H,1,6-8,11-20,22H2,2-4H3;6-8,15,18,33H,1,9-14,16-17H2,2-5H3;6-9,19,33H,1,10-17H2,2-5H3/t;;18-;/m..1./s1
• InChIKey: CKYVFHBQLSYUKO-WGLOWRSCSA-N
• XLogP: 12.52
• TPSA: 359.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2126.72
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-hydroxy-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(2-hydroxy-6-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-hydroxy-2-propan-2-yloxyphenyl)-2-(4-piperidin-1-ylbutan-2-yloxy)-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-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-hydroxy-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(2-hydroxy-6-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-hydroxy-2-propan-2-yloxyphenyl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 163488979) is 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-hydroxy-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(2-hydroxy-6-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-hydroxy-2-propan-2-yloxyphenyl)-2-(4-piperidin-1-ylbutan-2-yloxy)-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-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-hydroxy-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(2-hydroxy-6-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-hydroxy-2-propan-2-yloxyphenyl)-2-(4-piperidin-1-ylbutan-2-yloxy)-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-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-hydroxy-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(2-hydroxy-6-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-hydroxy-2-propan-2-yloxyphenyl)-2-(4-piperidin-1-ylbutan-2-yloxy)-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(OC(C)CCN3CCCCC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.C=CC(=O)N1CCN(c2nc(OC(C)CCN3CCCCC3)nc3c2CCN(c2cc(O)ccc2OC(C)C)C3)CC1.C=CC(=O)N1CCN(c2nc(OC(C)CN(C)C)nc3c2CCN(c2c(C)cccc2O)C3)CC1.C=CC(=O)N1CCN(c2nc(O[C@H](C)CN(C)C)nc3c2CCN(c2cc(O)ccc2OC)C3)CC1.

What is the InChIKey of 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-hydroxy-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(2-hydroxy-6-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-hydroxy-2-propan-2-yloxyphenyl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is CKYVFHBQLSYUKO-WGLOWRSCSA-N. The full InChI is InChI=1S/C33H42N6O3.C32H46N6O4.C26H36N6O4.C26H36N6O3/c1-3-31(41)37-17-19-38(20-18-37)32-28-12-16-39(30-22-26(40)21-25-9-5-6-10-27(25)30)23-29(28)34-33(35-32)42-24(2)11-15-36-13-7-4-8-14-36;1-5-30(40)36-17-19-37(20-18-36)31-26-12-16-38(28-21-25(39)9-10-29(28)41-23(2)3)22-27(26)33-32(34-31)42-24(4)11-15-35-13-7-6-8-14-35;1-6-24(34)30-11-13-31(14-12-30)25-20-9-10-32(22-15-19(33)7-8-23(22)35-5)17-21(20)27-26(28-25)36-18(2)16-29(3)4;1-6-23(34)30-12-14-31(15-13-30)25-20-10-11-32(24-18(2)8-7-9-22(24)33)17-21(20)27-26(28-25)35-19(3)16-29(4)5/h3,5-6,9-10,21-22,24,40H,1,4,7-8,11-20,23H2,2H3;5,9-10,21,23-24,39H,1,6-8,11-20,22H2,2-4H3;6-8,15,18,33H,1,9-14,16-17H2,2-5H3;6-9,19,33H,1,10-17H2,2-5H3/t;;18-;/m..1./s1.

What are the key properties of 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-hydroxy-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(2-hydroxy-6-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-hydroxy-2-propan-2-yloxyphenyl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-hydroxy-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(2-hydroxy-6-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-hydroxy-2-propan-2-yloxyphenyl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 2126.72 g/mol, XLogP of 12.52, 33 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(5-hydroxy-2-methoxyphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(2-hydroxy-6-methylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-hydroxy-2-propan-2-yloxyphenyl)-2-(4-piperidin-1-ylbutan-2-yloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163488979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).