2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]oxyethanol;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N,2-N-dimethyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine

C114H139F15N36O3 — CID 174108285

About 2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]oxyethanol;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N,2-N-dimethyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine

2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]oxyethanol;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N,2-N-dimethyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 174108285) has the molecular formula C114H139F15N36O3 and a molecular weight of 2346.58 g/mol. Its IUPAC name is 2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]oxyethanol;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N,2-N-dimethyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]oxyethanol;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N,2-N-dimethyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine
• PubChem CID: 174108285
• Molecular Formula: C114H139F15N36O3
• Molecular Weight: 2346.58 g/mol
• Exact Mass: 2345.16
• IUPAC Name: 2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]oxyethanol;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N,2-N-dimethyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine
• SMILES: CNc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCCC3)ncc2n1.C[C@@H](Nc1nc(N(C)C)nc2cnc(N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(N(C)CCN(C)C)nc2cnc(N3CCCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(NCCN(C)C)nc2cnc(N3CCCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(OCCO)nc2cnc(N3CCCC3)cc12)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H33F3N8.C24H31F3N8.C22H26F3N7O.C22H25F3N6O2.C21H24F3N7/c1-16(17-11-18(25(26,27)28)13-19(29)12-17)31-23-20-14-22(36-7-5-6-8-36)30-15-21(20)32-24(33-23)35(4)10-9-34(2)3;1-15(16-10-17(24(25,26)27)12-18(28)11-16)31-22-19-13-21(35-7-4-5-8-35)30-14-20(19)32-23(33-22)29-6-9-34(2)3;1-13(14-8-15(22(23,24)25)10-16(26)9-14)28-20-17-11-19(32-4-6-33-7-5-32)27-12-18(17)29-21(30-20)31(2)3;1-13(14-8-15(22(23,24)25)10-16(26)9-14)28-20-17-11-19(31-4-2-3-5-31)27-12-18(17)29-21(30-20)33-7-6-32;1-12(13-7-14(21(22,23)24)9-15(25)8-13)28-19-16-10-18(31-5-3-4-6-31)27-11-17(16)29-20(26-2)30-19/h11-16H,5-10,29H2,1-4H3,(H,31,32,33);10-15H,4-9,28H2,1-3H3,(H2,29,31,32,33);8-13H,4-7,26H2,1-3H3,(H,28,29,30);8-13,32H,2-7,26H2,1H3,(H,28,29,30);7-12H,3-6,25H2,1-2H3,(H2,26,28,29,30)/t16-;15-;2*13-;12-/m11111/s1
• InChIKey: JDXMAHZGXPWWHS-UCRCXLGJSA-N
• XLogP: 20.68
• TPSA: 475.51 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 39
• Rotatable Bonds: 33
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2346.58
LogP ≤ 5	20.68
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]oxyethanol;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N,2-N-dimethyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]oxyethanol;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N,2-N-dimethyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine (CID 174108285) is 2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]oxyethanol;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N,2-N-dimethyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]oxyethanol;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N,2-N-dimethyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]oxyethanol;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N,2-N-dimethyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine is CNc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCCC3)ncc2n1.C[C@@H](Nc1nc(N(C)C)nc2cnc(N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(N(C)CCN(C)C)nc2cnc(N3CCCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(NCCN(C)C)nc2cnc(N3CCCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nc(OCCO)nc2cnc(N3CCCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]oxyethanol;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N,2-N-dimethyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine?

The InChIKey is JDXMAHZGXPWWHS-UCRCXLGJSA-N. The full InChI is InChI=1S/C25H33F3N8.C24H31F3N8.C22H26F3N7O.C22H25F3N6O2.C21H24F3N7/c1-16(17-11-18(25(26,27)28)13-19(29)12-17)31-23-20-14-22(36-7-5-6-8-36)30-15-21(20)32-24(33-23)35(4)10-9-34(2)3;1-15(16-10-17(24(25,26)27)12-18(28)11-16)31-22-19-13-21(35-7-4-5-8-35)30-14-20(19)32-23(33-22)29-6-9-34(2)3;1-13(14-8-15(22(23,24)25)10-16(26)9-14)28-20-17-11-19(32-4-6-33-7-5-32)27-12-18(17)29-21(30-20)31(2)3;1-13(14-8-15(22(23,24)25)10-16(26)9-14)28-20-17-11-19(31-4-2-3-5-31)27-12-18(17)29-21(30-20)33-7-6-32;1-12(13-7-14(21(22,23)24)9-15(25)8-13)28-19-16-10-18(31-5-3-4-6-31)27-11-17(16)29-20(26-2)30-19/h11-16H,5-10,29H2,1-4H3,(H,31,32,33);10-15H,4-9,28H2,1-3H3,(H2,29,31,32,33);8-13H,4-7,26H2,1-3H3,(H,28,29,30);8-13,32H,2-7,26H2,1H3,(H,28,29,30);7-12H,3-6,25H2,1-2H3,(H2,26,28,29,30)/t16-;15-;2*13-;12-/m11111/s1.

What are the key properties of 2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]oxyethanol;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N,2-N-dimethyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine?

2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]oxyethanol;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N,2-N-dimethyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 2346.58 g/mol, XLogP of 20.68, 33 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]oxyethanol;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-[2-(dimethylamino)ethyl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N,2-N-dimethyl-6-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,4-diamine;4-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 174108285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).