4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide

C45H51F6N15O3 — CID 170171269

About 4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide

4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide (PubChem CID 170171269) has the molecular formula C45H51F6N15O3 and a molecular weight of 963.99 g/mol. Its IUPAC name is 4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide.

Molecular Properties

• Compound Name: 4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide
• PubChem CID: 170171269
• Molecular Formula: C45H51F6N15O3
• Molecular Weight: 963.99 g/mol
• Exact Mass: 963.42
• IUPAC Name: 4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide
• SMILES: CNCCC(=O)Nc1nc(NC(C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCCC3)ncc2n1.CNc1nc(NC(C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3=O)ncc2n1
• InChI: InChI=1S/C24H29F3N8O.C21H22F3N7O2/c1-14(15-9-16(24(25,26)27)11-17(28)10-15)31-22-18-12-20(35-7-3-4-8-35)30-13-19(18)32-23(34-22)33-21(36)5-6-29-2;1-11(12-5-13(21(22,23)24)7-14(25)6-12)28-19-15-8-17(31-3-4-33-10-18(31)32)27-9-16(15)29-20(26-2)30-19/h9-14,29H,3-8,28H2,1-2H3,(H2,31,32,33,34,36);5-9,11H,3-4,10,25H2,1-2H3,(H2,26,28,29,30)
• InChIKey: KMOJJMDGHAURHJ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 239.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	963.99
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide?

The IUPAC name of 4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide (CID 170171269) is 4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide.

What is the SMILES notation for 4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide?

The canonical SMILES for 4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide is CNCCC(=O)Nc1nc(NC(C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCCC3)ncc2n1.CNc1nc(NC(C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3=O)ncc2n1.

What is the InChIKey of 4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide?

The InChIKey is KMOJJMDGHAURHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N8O.C21H22F3N7O2/c1-14(15-9-16(24(25,26)27)11-17(28)10-15)31-22-18-12-20(35-7-3-4-8-35)30-13-19(18)32-23(34-22)33-21(36)5-6-29-2;1-11(12-5-13(21(22,23)24)7-14(25)6-12)28-19-15-8-17(31-3-4-33-10-18(31)32)27-9-16(15)29-20(26-2)30-19/h9-14,29H,3-8,28H2,1-2H3,(H2,31,32,33,34,36);5-9,11H,3-4,10,25H2,1-2H3,(H2,26,28,29,30).

What are the key properties of 4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide?

4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide has a molecular weight of 963.99 g/mol, XLogP of 7.15, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide is sourced from PubChem (CID 170171269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).