2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C84H78F12N22O4 — CID 161390047

IUPAC2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCN1CCN(c2ncccc2-c2ncc3c(n2)N(Cc2ccc(-c4nc(C(F)(F)F)cn4C)cc2)C(=O)C3)CC1.COCCN(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4N4CCC(C(F)(F)F)CC4)nc32)cc1
InChIInChI=1S/C29H25F6N7O.C28H27F3N8O.C27H26F3N7O2/c1-40-16-22(29(33,34)35)38-25(40)18-6-4-17(5-7-18)15-42-23(43)13-19-14-37-24(39-26(19)42)21-3-2-10-36-27(21)41-11-8-20(9-12-41)28(30,31)32;1-36-10-12-38(13-11-36)27-21(4-3-9-32-27)24-33-15-20-14-23(40)39(26(20)35-24)16-18-5-7-19(8-6-18)25-34-22(17-37(25)2)28(29,30)31;1-35(11-12-39-3)26-20(5-4-10-31-26)23-32-14-19-13-22(38)37(25(19)34-23)15-17-6-8-18(9-7-17)24-33-21(16-36(24)2)27(28,29)30/h2-7,10,14,16,20H,8-9,11-13,15H2,1H3;3-9,15,17H,10-14,16H2,1-2H3;4-10,14,16H,11-13,15H2,1-3H3
InChIKeyVSWDUGSGFQKWDX-UHFFFAOYSA-N
MW1687.67 g/mol
LogP13.75
Rot. Bonds18

About 2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 161390047) has the molecular formula C84H78F12N22O4 and a molecular weight of 1687.67 g/mol. Its IUPAC name is 2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID161390047
Molecular FormulaC84H78F12N22O4
Molecular Weight1687.67 g/mol
Exact Mass1686.64
IUPAC Name2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCN1CCN(c2ncccc2-c2ncc3c(n2)N(Cc2ccc(-c4nc(C(F)(F)F)cn4C)cc2)C(=O)C3)CC1.COCCN(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4N4CCC(C(F)(F)F)CC4)nc32)cc1
InChIInChI=1S/C29H25F6N7O.C28H27F3N8O.C27H26F3N7O2/c1-40-16-22(29(33,34)35)38-25(40)18-6-4-17(5-7-18)15-42-23(43)13-19-14-37-24(39-26(19)42)21-3-2-10-36-27(21)41-11-8-20(9-12-41)28(30,31)32;1-36-10-12-38(13-11-36)27-21(4-3-9-32-27)24-33-15-20-14-23(40)39(26(20)35-24)16-18-5-7-19(8-6-18)25-34-22(17-37(25)2)28(29,30)31;1-35(11-12-39-3)26-20(5-4-10-31-26)23-32-14-19-13-22(38)37(25(19)34-23)15-17-6-8-18(9-7-17)24-33-21(16-36(24)2)27(28,29)30/h2-7,10,14,16,20H,8-9,11-13,15H2,1H3;3-9,15,17H,10-14,16H2,1-2H3;4-10,14,16H,11-13,15H2,1-3H3
InChIKeyVSWDUGSGFQKWDX-UHFFFAOYSA-N
XLogP13.75
TPSA252.59 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001687.67
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze 2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

7-Methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-ylpyridin-3-yl)purin-8-one
CID 129140315
7-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157910482
7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pyrrolidin-1-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158064536
(S)-9-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-
CID 158064537
7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158113584
7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158973189
2-(2-((1-Methoxypropan-2-yl)amino)pyridin-3-yl)-9-
CID 159204504
2-[2-(2-ethoxyethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159204505
7-[[4-[1-(2-methoxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159991165
7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 161343006
2-(2-((2-Methoxyethyl)(methyl)amino)pyridin-3-yl)-
CID 161390048
(R)-2-(2-((1-methoxypropan-2-yl)amino)pyridin-3-
CID 159981276

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 161390047) is 2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CN1CCN(c2ncccc2-c2ncc3c(n2)N(Cc2ccc(-c4nc(C(F)(F)F)cn4C)cc2)C(=O)C3)CC1.COCCN(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.Cn1cc(C(F)(F)F)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4N4CCC(C(F)(F)F)CC4)nc32)cc1.
What is the InChIKey of 2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is VSWDUGSGFQKWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6N7O.C28H27F3N8O.C27H26F3N7O2/c1-40-16-22(29(33,34)35)38-25(40)18-6-4-17(5-7-18)15-42-23(43)13-19-14-37-24(39-26(19)42)21-3-2-10-36-27(21)41-11-8-20(9-12-41)28(30,31)32;1-36-10-12-38(13-11-36)27-21(4-3-9-32-27)24-33-15-20-14-23(40)39(26(20)35-24)16-18-5-7-19(8-6-18)25-34-22(17-37(25)2)28(29,30)31;1-35(11-12-39-3)26-20(5-4-10-31-26)23-32-14-19-13-22(38)37(25(19)34-23)15-17-6-8-18(9-7-17)24-33-21(16-36(24)2)27(28,29)30/h2-7,10,14,16,20H,8-9,11-13,15H2,1H3;3-9,15,17H,10-14,16H2,1-2H3;4-10,14,16H,11-13,15H2,1-3H3.
What are the key properties of 2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1687.67 g/mol, XLogP of 13.75, 18 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 161390047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).