1-(4-cyclopropylphenyl)-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C94H76F14N30O7 — CID 165110541

About 1-(4-cyclopropylphenyl)-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(4-cyclopropylphenyl)-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 165110541) has the molecular formula C94H76F14N30O7 and a molecular weight of 2003.82 g/mol. Its IUPAC name is 1-(4-cyclopropylphenyl)-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(4-cyclopropylphenyl)-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 165110541
• Molecular Formula: C94H76F14N30O7
• Molecular Weight: 2003.82 g/mol
• Exact Mass: 2002.63
• IUPAC Name: 1-(4-cyclopropylphenyl)-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4ncn[nH]4)cc3)C2=O)cc1.Cn1cc2cc(N3Cc4cnc(NCC(F)(F)F)nc4N(c4ccc(OC(F)F)cc4)C3=O)ccc2n1.O=C1N(c2ccc3c(c2)OCCO3)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(-c2ncn[nH]2)cc1.O=C1N(c2ccc3nccn3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(C2CC2)cc1
• InChI: InChI=1S/C24H19F3N8O3.C24H20F3N7O.C23H18F5N7O2.C23H19F3N8O/c25-24(26,27)12-29-22-28-10-15-11-34(17-5-6-18-19(9-17)38-8-7-37-18)23(36)35(21(15)32-22)16-3-1-14(2-4-16)20-30-13-31-33-20;25-24(26,27)14-30-22-29-11-17-12-33(19-7-8-20-28-9-10-32(20)13-19)23(35)34(21(17)31-22)18-5-3-16(4-6-18)15-1-2-15;1-33-10-13-8-16(4-7-18(13)32-33)34-11-14-9-29-21(30-12-23(26,27)28)31-19(14)35(22(34)36)15-2-5-17(6-3-15)37-20(24)25;1-14-2-6-17(7-3-14)33-11-16-10-27-21(28-12-23(24,25)26)31-20(16)34(22(33)35)18-8-4-15(5-9-18)19-29-13-30-32-19/h1-6,9-10,13H,7-8,11-12H2,(H,28,29,32)(H,30,31,33);3-11,13,15H,1-2,12,14H2,(H,29,30,31);2-10,20H,11-12H2,1H3,(H,29,30,31);2-10,13H,11-12H2,1H3,(H,27,28,31)(H,29,30,32)
• InChIKey: ZWIQDCPFPOMJKF-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 391.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2003.82
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropylphenyl)-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 1-(4-cyclopropylphenyl)-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 165110541) is 1-(4-cyclopropylphenyl)-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 1-(4-cyclopropylphenyl)-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 1-(4-cyclopropylphenyl)-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is Cc1ccc(N2Cc3cnc(NCC(F)(F)F)nc3N(c3ccc(-c4ncn[nH]4)cc3)C2=O)cc1.Cn1cc2cc(N3Cc4cnc(NCC(F)(F)F)nc4N(c4ccc(OC(F)F)cc4)C3=O)ccc2n1.O=C1N(c2ccc3c(c2)OCCO3)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(-c2ncn[nH]2)cc1.O=C1N(c2ccc3nccn3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(C2CC2)cc1.

What is the InChIKey of 1-(4-cyclopropylphenyl)-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is ZWIQDCPFPOMJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N8O3.C24H20F3N7O.C23H18F5N7O2.C23H19F3N8O/c25-24(26,27)12-29-22-28-10-15-11-34(17-5-6-18-19(9-17)38-8-7-37-18)23(36)35(21(15)32-22)16-3-1-14(2-4-16)20-30-13-31-33-20;25-24(26,27)14-30-22-29-11-17-12-33(19-7-8-20-28-9-10-32(20)13-19)23(35)34(21(17)31-22)18-5-3-16(4-6-18)15-1-2-15;1-33-10-13-8-16(4-7-18(13)32-33)34-11-14-9-29-21(30-12-23(26,27)28)31-19(14)35(22(34)36)15-2-5-17(6-3-15)37-20(24)25;1-14-2-6-17(7-3-14)33-11-16-10-27-21(28-12-23(24,25)26)31-20(16)34(22(33)35)18-8-4-15(5-9-18)19-29-13-30-32-19/h1-6,9-10,13H,7-8,11-12H2,(H,28,29,32)(H,30,31,33);3-11,13,15H,1-2,12,14H2,(H,29,30,31);2-10,20H,11-12H2,1H3,(H,29,30,31);2-10,13H,11-12H2,1H3,(H,27,28,31)(H,29,30,32).

What are the key properties of 1-(4-cyclopropylphenyl)-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

1-(4-cyclopropylphenyl)-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 2003.82 g/mol, XLogP of 19.58, 21 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclopropylphenyl)-3-imidazo[1,2-a]pyridin-6-yl-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(4-methylphenyl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 165110541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).