2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C104H104F6N22O6 — CID 158816999

About 2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158816999) has the molecular formula C104H104F6N22O6 and a molecular weight of 1872.11 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 158816999
• Molecular Formula: C104H104F6N22O6
• Molecular Weight: 1872.11 g/mol
• Exact Mass: 1870.84
• IUPAC Name: 2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: C.C.C.C.CN(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.COc1cccc(-c2ncc3c(n2)N(Cc2ccc(-n4cccn4)cc2)C(=O)C3)c1C(C)C.Cc1cccc(-c2ncc3c(n2)N(Cc2ccc(-n4cccn4)cc2)C(=O)C3)c1C(C)C.O=C1Cc2cnc(-c3cccnc3OC(F)F)nc2N1Cc1ccc(-n2ccc(F)n2)cc1
• InChI: InChI=1S/C26H23F3N6O.C26H25N5O2.C26H25N5O.C22H15F3N6O2.4CH4/c1-33(2)20-7-5-4-6-19(20)23-30-13-18-12-22(36)35(25(18)32-23)14-16-8-10-17(11-9-16)24-31-21(15-34(24)3)26(27,28)29;1-17(2)24-21(6-4-7-22(24)33-3)25-27-15-19-14-23(32)30(26(19)29-25)16-18-8-10-20(11-9-18)31-13-5-12-28-31;1-17(2)24-18(3)6-4-7-22(24)25-27-15-20-14-23(32)30(26(20)29-25)16-19-8-10-21(11-9-19)31-13-5-12-28-31;23-17-7-9-31(29-17)15-5-3-13(4-6-15)12-30-18(32)10-14-11-27-19(28-20(14)30)16-2-1-8-26-21(16)33-22(24)25;;;;/h4-11,13,15H,12,14H2,1-3H3;4-13,15,17H,14,16H2,1-3H3;4-13,15,17H,14,16H2,1-3H3;1-9,11,22H,10,12H2;4*1H4
• InChIKey: IVJVNATUFJGHCB-UHFFFAOYSA-N
• XLogP: 20.22
• TPSA: 290.23 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1872.11
LogP ≤ 5	20.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158816999) is 2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is C.C.C.C.CN(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.COc1cccc(-c2ncc3c(n2)N(Cc2ccc(-n4cccn4)cc2)C(=O)C3)c1C(C)C.Cc1cccc(-c2ncc3c(n2)N(Cc2ccc(-n4cccn4)cc2)C(=O)C3)c1C(C)C.O=C1Cc2cnc(-c3cccnc3OC(F)F)nc2N1Cc1ccc(-n2ccc(F)n2)cc1.

What is the InChIKey of 2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is IVJVNATUFJGHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O.C26H25N5O2.C26H25N5O.C22H15F3N6O2.4CH4/c1-33(2)20-7-5-4-6-19(20)23-30-13-18-12-22(36)35(25(18)32-23)14-16-8-10-17(11-9-16)24-31-21(15-34(24)3)26(27,28)29;1-17(2)24-21(6-4-7-22(24)33-3)25-27-15-19-14-23(32)30(26(19)29-25)16-18-8-10-20(11-9-18)31-13-5-12-28-31;1-17(2)24-18(3)6-4-7-22(24)25-27-15-20-14-23(32)30(26(20)29-25)16-19-8-10-21(11-9-19)31-13-5-12-28-31;23-17-7-9-31(29-17)15-5-3-13(4-6-15)12-30-18(32)10-14-11-27-19(28-20(14)30)16-2-1-8-26-21(16)33-22(24)25;;;;/h4-11,13,15H,12,14H2,1-3H3;4-13,15,17H,14,16H2,1-3H3;4-13,15,17H,14,16H2,1-3H3;1-9,11,22H,10,12H2;4*1H4.

What are the key properties of 2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1872.11 g/mol, XLogP of 20.22, 22 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(difluoromethoxy)-3-pyridinyl]-7-[[4-(3-fluoropyrazol-1-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(3-methoxy-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(3-methyl-2-propan-2-ylphenyl)-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158816999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).