1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-one;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-amine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-(2-methoxyethyl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(methylamino)ethyl]-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine

C115H134F16N36O5 — CID 174108252

About 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-one;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-amine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-(2-methoxyethyl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(methylamino)ethyl]-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine

1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-one;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-amine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-(2-methoxyethyl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(methylamino)ethyl]-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 174108252) has the molecular formula C115H134F16N36O5 and a molecular weight of 2404.55 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-one;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-amine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-(2-methoxyethyl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(methylamino)ethyl]-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-one;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-amine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-(2-methoxyethyl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(methylamino)ethyl]-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine
• PubChem CID: 174108252
• Molecular Formula: C115H134F16N36O5
• Molecular Weight: 2404.55 g/mol
• Exact Mass: 2403.11
• IUPAC Name: 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-one;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-amine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-(2-methoxyethyl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(methylamino)ethyl]-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine
• SMILES: CNCCNc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ncc2n1.CNc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCC(F)CC3)ncc2n1.COCCNc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ncc2n1.C[C@@H](Nc1nc(N2CCC2)nc2cnc(N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(N2CCCC2=O)nc2cnc(N3CCCC3)cc12)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H26F3N7O.C23H29F3N8O.C23H28F3N7O2.C23H26F3N7O.C22H25F4N7/c1-14(15-9-16(24(25,26)27)11-17(28)10-15)30-22-18-12-20(33-6-2-3-7-33)29-13-19(18)31-23(32-22)34-8-4-5-21(34)35;1-14(15-9-16(23(24,25)26)11-17(27)10-15)31-21-18-12-20(34-5-7-35-8-6-34)30-13-19(18)32-22(33-21)29-4-3-28-2;1-14(15-9-16(23(24,25)26)11-17(27)10-15)30-21-18-12-20(33-4-7-35-8-5-33)29-13-19(18)31-22(32-21)28-3-6-34-2;1-14(15-9-16(23(24,25)26)11-17(27)10-15)29-21-18-12-20(32-5-7-34-8-6-32)28-13-19(18)30-22(31-21)33-3-2-4-33;1-12(13-7-14(22(24,25)26)9-16(27)8-13)30-20-17-10-19(33-5-3-15(23)4-6-33)29-11-18(17)31-21(28-2)32-20/h9-14H,2-8,28H2,1H3,(H,30,31,32);9-14,28H,3-8,27H2,1-2H3,(H2,29,31,32,33);9-14H,3-8,27H2,1-2H3,(H2,28,30,31,32);9-14H,2-8,27H2,1H3,(H,29,30,31);7-12,15H,3-6,27H2,1-2H3,(H2,28,30,31,32)/t4*14-;12-/m11111/s1
• InChIKey: JKLANOKKOKHTND-JGFZQZNRSA-N
• XLogP: 20.11
• TPSA: 508.39 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 40
• Rotatable Bonds: 31
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2404.55
LogP ≤ 5	20.11
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-one;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-amine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-(2-methoxyethyl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(methylamino)ethyl]-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine?

The IUPAC name of 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-one;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-amine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-(2-methoxyethyl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(methylamino)ethyl]-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine (CID 174108252) is 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-one;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-amine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-(2-methoxyethyl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(methylamino)ethyl]-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-one;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-amine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-(2-methoxyethyl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(methylamino)ethyl]-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine?

The canonical SMILES for 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-one;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-amine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-(2-methoxyethyl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(methylamino)ethyl]-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine is CNCCNc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ncc2n1.CNc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCC(F)CC3)ncc2n1.COCCNc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ncc2n1.C[C@@H](Nc1nc(N2CCC2)nc2cnc(N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(N2CCCC2=O)nc2cnc(N3CCCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-one;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-amine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-(2-methoxyethyl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(methylamino)ethyl]-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine?

The InChIKey is JKLANOKKOKHTND-JGFZQZNRSA-N. The full InChI is InChI=1S/C24H26F3N7O.C23H29F3N8O.C23H28F3N7O2.C23H26F3N7O.C22H25F4N7/c1-14(15-9-16(24(25,26)27)11-17(28)10-15)30-22-18-12-20(33-6-2-3-7-33)29-13-19(18)31-23(32-22)34-8-4-5-21(34)35;1-14(15-9-16(23(24,25)26)11-17(27)10-15)31-21-18-12-20(34-5-7-35-8-6-34)30-13-19(18)32-22(33-21)29-4-3-28-2;1-14(15-9-16(23(24,25)26)11-17(27)10-15)30-21-18-12-20(33-4-7-35-8-5-33)29-13-19(18)31-22(32-21)28-3-6-34-2;1-14(15-9-16(23(24,25)26)11-17(27)10-15)29-21-18-12-20(32-5-7-34-8-6-32)28-13-19(18)30-22(31-21)33-3-2-4-33;1-12(13-7-14(22(24,25)26)9-16(27)8-13)30-20-17-10-19(33-5-3-15(23)4-6-33)29-11-18(17)31-21(28-2)32-20/h9-14H,2-8,28H2,1H3,(H,30,31,32);9-14,28H,3-8,27H2,1-2H3,(H2,29,31,32,33);9-14H,3-8,27H2,1-2H3,(H2,28,30,31,32);9-14H,2-8,27H2,1H3,(H,29,30,31);7-12,15H,3-6,27H2,1-2H3,(H2,28,30,31,32)/t4*14-;12-/m11111/s1.

What are the key properties of 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-one;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-amine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-(2-methoxyethyl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(methylamino)ethyl]-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine?

1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-one;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-amine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-(2-methoxyethyl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(methylamino)ethyl]-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 2404.55 g/mol, XLogP of 20.11, 31 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-2-one;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-amine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-(2-methoxyethyl)-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(methylamino)ethyl]-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 174108252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).