1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C114H142F6N30O18 — CID 173380241

About 1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 173380241) has the molecular formula C114H142F6N30O18 and a molecular weight of 2334.57 g/mol. Its IUPAC name is 1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 173380241
• Molecular Formula: C114H142F6N30O18
• Molecular Weight: 2334.57 g/mol
• Exact Mass: 2333.10
• IUPAC Name: 1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
• SMILES: CC(=O)N1CCc2c(nc(-c3ccc(NC(=O)NCC(F)(F)F)cc3)nc2N2CCOC[C@@H]2C)C1.CC(=O)N1CCc2c(nc(-c3ccc(NC(=O)NCCO)cc3)nc2N2CCOC[C@@H]2C)C1.CCC(=O)N1CCc2c(nc(-c3ccc(NC(=O)NCCO)cc3)nc2N2CCOC[C@@H]2C)C1.C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCC(F)(F)F)cc2)nc2c1CCN(C=O)C2.C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCCO)cc2)nc2c1CCN(C=O)C2
• InChI: InChI=1S/C24H32N6O4.C23H27F3N6O3.C23H30N6O4.C22H25F3N6O3.C22H28N6O4/c1-3-21(32)29-10-8-19-20(14-29)27-22(28-23(19)30-11-13-34-15-16(30)2)17-4-6-18(7-5-17)26-24(33)25-9-12-31;1-14-12-35-10-9-32(14)21-18-7-8-31(15(2)33)11-19(18)29-20(30-21)16-3-5-17(6-4-16)28-22(34)27-13-23(24,25)26;1-15-14-33-12-10-29(15)22-19-7-9-28(16(2)31)13-20(19)26-21(27-22)17-3-5-18(6-4-17)25-23(32)24-8-11-30;1-14-11-34-9-8-31(14)20-17-6-7-30(13-32)10-18(17)28-19(29-20)15-2-4-16(5-3-15)27-21(33)26-12-22(23,24)25;1-15-13-32-11-9-28(15)21-18-6-8-27(14-30)12-19(18)25-20(26-21)16-2-4-17(5-3-16)24-22(31)23-7-10-29/h4-7,16,31H,3,8-15H2,1-2H3,(H2,25,26,33);3-6,14H,7-13H2,1-2H3,(H2,27,28,34);3-6,15,30H,7-14H2,1-2H3,(H2,24,25,32);2-5,13-14H,6-12H2,1H3,(H2,26,27,33);2-5,14-15,29H,6-13H2,1H3,(H2,23,24,31)/t16-;14-;15-;14-;15-/m00000/s1
• InChIKey: HTRQRTSMEPTGHH-MFAVSAACSA-N
• XLogP: 9.69
• TPSA: 559.14 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2334.57
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 173380241) is 1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CC(=O)N1CCc2c(nc(-c3ccc(NC(=O)NCC(F)(F)F)cc3)nc2N2CCOC[C@@H]2C)C1.CC(=O)N1CCc2c(nc(-c3ccc(NC(=O)NCCO)cc3)nc2N2CCOC[C@@H]2C)C1.CCC(=O)N1CCc2c(nc(-c3ccc(NC(=O)NCCO)cc3)nc2N2CCOC[C@@H]2C)C1.C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCC(F)(F)F)cc2)nc2c1CCN(C=O)C2.C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCCO)cc2)nc2c1CCN(C=O)C2.

What is the InChIKey of 1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

The InChIKey is HTRQRTSMEPTGHH-MFAVSAACSA-N. The full InChI is InChI=1S/C24H32N6O4.C23H27F3N6O3.C23H30N6O4.C22H25F3N6O3.C22H28N6O4/c1-3-21(32)29-10-8-19-20(14-29)27-22(28-23(19)30-11-13-34-15-16(30)2)17-4-6-18(7-5-17)26-24(33)25-9-12-31;1-14-12-35-10-9-32(14)21-18-7-8-31(15(2)33)11-19(18)29-20(30-21)16-3-5-17(6-4-16)28-22(34)27-13-23(24,25)26;1-15-14-33-12-10-29(15)22-19-7-9-28(16(2)31)13-20(19)26-21(27-22)17-3-5-18(6-4-17)25-23(32)24-8-11-30;1-14-11-34-9-8-31(14)20-17-6-7-30(13-32)10-18(17)28-19(29-20)15-2-4-16(5-3-15)27-21(33)26-12-22(23,24)25;1-15-13-32-11-9-28(15)21-18-6-8-27(14-30)12-19(18)25-20(26-21)16-2-4-17(5-3-16)24-22(31)23-7-10-29/h4-7,16,31H,3,8-15H2,1-2H3,(H2,25,26,33);3-6,14H,7-13H2,1-2H3,(H2,27,28,34);3-6,15,30H,7-14H2,1-2H3,(H2,24,25,32);2-5,13-14H,6-12H2,1H3,(H2,26,27,33);2-5,14-15,29H,6-13H2,1H3,(H2,23,24,31)/t16-;14-;15-;14-;15-/m00000/s1.

What are the key properties of 1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?

1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 2334.57 g/mol, XLogP of 9.69, 26 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea;1-[4-[7-formyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propanoyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 173380241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).