[ethyl-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate

C46H57F3N12O6 — CID 87496732

About [ethyl-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate

[ethyl-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 87496732) has the molecular formula C46H57F3N12O6 and a molecular weight of 931.03 g/mol. Its IUPAC name is [ethyl-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: [ethyl-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 87496732
• Molecular Formula: C46H57F3N12O6
• Molecular Weight: 931.03 g/mol
• Exact Mass: 930.45
• IUPAC Name: [ethyl-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3c(n2)C(C)(C)N(C(=O)ON(CC)C(=O)Nc2ccc(-c4nc5c(c(N6CCOCC6)n4)CCN(CC(F)(F)F)C5)cc2)CC3)cc1
• InChI: InChI=1S/C46H57F3N12O6/c1-6-50-42(62)51-32-12-8-31(9-13-32)39-54-37-35(41(56-39)59-22-25-66-27-29(59)3)17-19-60(45(37,4)5)44(64)67-61(7-2)43(63)52-33-14-10-30(11-15-33)38-53-36-26-57(28-46(47,48)49)18-16-34(36)40(55-38)58-20-23-65-24-21-58/h8-15,29H,6-7,16-28H2,1-5H3,(H,52,63)(H2,50,51,62)
• InChIKey: XUSRVRKRSBDMTI-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 182.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.03
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [ethyl-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of [ethyl-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate (CID 87496732) is [ethyl-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for [ethyl-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for [ethyl-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate is CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3c(n2)C(C)(C)N(C(=O)ON(CC)C(=O)Nc2ccc(-c4nc5c(c(N6CCOCC6)n4)CCN(CC(F)(F)F)C5)cc2)CC3)cc1.

What is the InChIKey of [ethyl-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is XUSRVRKRSBDMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57F3N12O6/c1-6-50-42(62)51-32-12-8-31(9-13-32)39-54-37-35(41(56-39)59-22-25-66-27-29(59)3)17-19-60(45(37,4)5)44(64)67-61(7-2)43(63)52-33-14-10-30(11-15-33)38-53-36-26-57(28-46(47,48)49)18-16-34(36)40(55-38)58-20-23-65-24-21-58/h8-15,29H,6-7,16-28H2,1-5H3,(H,52,63)(H2,50,51,62).

What are the key properties of [ethyl-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate?

[ethyl-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 931.03 g/mol, XLogP of 6.42, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [ethyl-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2-[4-(ethylcarbamoylamino)phenyl]-8,8-dimethyl-4-(3-methylmorpholin-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 87496732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).