5-amino-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1,3-benzothiazol-6-yl)-1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-(4-methoxycyclohexyl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;5-[7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-2-oxo-4H-pyrido[2,3-d]pyrimidin-1-yl]-1H-indole-3-carbonitrile

C95H82BrF9N24O9S — CID 165082911

About 5-amino-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1,3-benzothiazol-6-yl)-1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-(4-methoxycyclohexyl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;5-[7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-2-oxo-4H-pyrido[2,3-d]pyrimidin-1-yl]-1H-indole-3-carbonitrile

5-amino-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1,3-benzothiazol-6-yl)-1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-(4-methoxycyclohexyl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;5-[7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-2-oxo-4H-pyrido[2,3-d]pyrimidin-1-yl]-1H-indole-3-carbonitrile (PubChem CID 165082911) has the molecular formula C95H82BrF9N24O9S and a molecular weight of 1989.83 g/mol. Its IUPAC name is 5-amino-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1,3-benzothiazol-6-yl)-1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-(4-methoxycyclohexyl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;5-[7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-2-oxo-4H-pyrido[2,3-d]pyrimidin-1-yl]-1H-indole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1,3-benzothiazol-6-yl)-1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-(4-methoxycyclohexyl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;5-[7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-2-oxo-4H-pyrido[2,3-d]pyrimidin-1-yl]-1H-indole-3-carbonitrile
• PubChem CID: 165082911
• Molecular Formula: C95H82BrF9N24O9S
• Molecular Weight: 1989.83 g/mol
• Exact Mass: 1987.56
• IUPAC Name: 5-amino-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1,3-benzothiazol-6-yl)-1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-(4-methoxycyclohexyl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;5-[7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-2-oxo-4H-pyrido[2,3-d]pyrimidin-1-yl]-1H-indole-3-carbonitrile
• SMILES: COC1CCC(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3ccc(OCC(F)F)nc32)CC1.Cn1cc2cc(N3Cc4ccc(OCC(F)F)nc4N(c4ccc5[nH]cc(C#N)c5c4)C3=O)ccc2n1.O=C1N(c2ccc3ncsc3c2)Cc2ccc(OCC(F)F)nc2N1c1ccc(Br)cc1.[2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3c(N)nc(NCC(F)(F)F)nc32)cc1
• InChI: InChI=1S/C26H19F2N7O2.C24H27F2N5O3.C23H21F3N8O2.C22H15BrF2N4O2S/c1-33-12-16-8-18(3-5-21(16)32-33)34-13-15-2-7-24(37-14-23(27)28)31-25(15)35(26(34)36)19-4-6-22-20(9-19)17(10-29)11-30-22;1-29-12-16-11-18(6-9-20(16)28-29)30-13-15-3-10-22(34-14-21(25)26)27-23(15)31(24(30)32)17-4-7-19(33-2)8-5-17;1-32-10-13-9-15(5-8-18(13)31-32)33-11-17-19(27)29-21(28-12-23(24,25)26)30-20(17)34(22(33)35)14-3-6-16(36-2)7-4-14;23-14-2-4-15(5-3-14)29-21-13(1-8-20(27-21)31-11-19(24)25)10-28(22(29)30)16-6-7-17-18(9-16)32-12-26-17/h2-9,11-12,23,30H,13-14H2,1H3;3,6,9-12,17,19,21H,4-5,7-8,13-14H2,1-2H3;3-10H,11-12H2,1-2H3,(H3,27,28,29,30);1-9,12,19H,10-11H2/i;;2D3
• InChIKey: VKLNEBNXDJSHMH-BSVCOORKSA-N
• XLogP: 20.34
• TPSA: 348.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1989.83
LogP ≤ 5	20.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1,3-benzothiazol-6-yl)-1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-(4-methoxycyclohexyl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;5-[7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-2-oxo-4H-pyrido[2,3-d]pyrimidin-1-yl]-1H-indole-3-carbonitrile?

The IUPAC name of 5-amino-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1,3-benzothiazol-6-yl)-1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-(4-methoxycyclohexyl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;5-[7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-2-oxo-4H-pyrido[2,3-d]pyrimidin-1-yl]-1H-indole-3-carbonitrile (CID 165082911) is 5-amino-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1,3-benzothiazol-6-yl)-1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-(4-methoxycyclohexyl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;5-[7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-2-oxo-4H-pyrido[2,3-d]pyrimidin-1-yl]-1H-indole-3-carbonitrile.

What is the SMILES notation for 5-amino-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1,3-benzothiazol-6-yl)-1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-(4-methoxycyclohexyl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;5-[7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-2-oxo-4H-pyrido[2,3-d]pyrimidin-1-yl]-1H-indole-3-carbonitrile?

The canonical SMILES for 5-amino-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1,3-benzothiazol-6-yl)-1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-(4-methoxycyclohexyl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;5-[7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-2-oxo-4H-pyrido[2,3-d]pyrimidin-1-yl]-1H-indole-3-carbonitrile is COC1CCC(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3ccc(OCC(F)F)nc32)CC1.Cn1cc2cc(N3Cc4ccc(OCC(F)F)nc4N(c4ccc5[nH]cc(C#N)c5c4)C3=O)ccc2n1.O=C1N(c2ccc3ncsc3c2)Cc2ccc(OCC(F)F)nc2N1c1ccc(Br)cc1.[2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3c(N)nc(NCC(F)(F)F)nc32)cc1.

What is the InChIKey of 5-amino-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1,3-benzothiazol-6-yl)-1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-(4-methoxycyclohexyl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;5-[7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-2-oxo-4H-pyrido[2,3-d]pyrimidin-1-yl]-1H-indole-3-carbonitrile?

The InChIKey is VKLNEBNXDJSHMH-BSVCOORKSA-N. The full InChI is InChI=1S/C26H19F2N7O2.C24H27F2N5O3.C23H21F3N8O2.C22H15BrF2N4O2S/c1-33-12-16-8-18(3-5-21(16)32-33)34-13-15-2-7-24(37-14-23(27)28)31-25(15)35(26(34)36)19-4-6-22-20(9-19)17(10-29)11-30-22;1-29-12-16-11-18(6-9-20(16)28-29)30-13-15-3-10-22(34-14-21(25)26)27-23(15)31(24(30)32)17-4-7-19(33-2)8-5-17;1-32-10-13-9-15(5-8-18(13)31-32)33-11-17-19(27)29-21(28-12-23(24,25)26)30-20(17)34(22(33)35)14-3-6-16(36-2)7-4-14;23-14-2-4-15(5-3-14)29-21-13(1-8-20(27-21)31-11-19(24)25)10-28(22(29)30)16-6-7-17-18(9-16)32-12-26-17/h2-9,11-12,23,30H,13-14H2,1H3;3,6,9-12,17,19,21H,4-5,7-8,13-14H2,1-2H3;3-10H,11-12H2,1-2H3,(H3,27,28,29,30);1-9,12,19H,10-11H2/i;;2D3;.

What are the key properties of 5-amino-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1,3-benzothiazol-6-yl)-1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-(4-methoxycyclohexyl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;5-[7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-2-oxo-4H-pyrido[2,3-d]pyrimidin-1-yl]-1H-indole-3-carbonitrile?

5-amino-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1,3-benzothiazol-6-yl)-1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-(4-methoxycyclohexyl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;5-[7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-2-oxo-4H-pyrido[2,3-d]pyrimidin-1-yl]-1H-indole-3-carbonitrile has a molecular weight of 1989.83 g/mol, XLogP of 20.34, 22 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(1,3-benzothiazol-6-yl)-1-(4-bromophenyl)-7-(2,2-difluoroethoxy)-4H-pyrido[2,3-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-(4-methoxycyclohexyl)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;5-[7-(2,2-difluoroethoxy)-3-(2-methylindazol-5-yl)-2-oxo-4H-pyrido[2,3-d]pyrimidin-1-yl]-1H-indole-3-carbonitrile is sourced from PubChem (CID 165082911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).