2-chloro-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine

C41H42ClF4N11O — CID 162072044

About 2-chloro-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine

2-chloro-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 162072044) has the molecular formula C41H42ClF4N11O and a molecular weight of 816.31 g/mol. Its IUPAC name is 2-chloro-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-chloro-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 162072044
• Molecular Formula: C41H42ClF4N11O
• Molecular Weight: 816.31 g/mol
• Exact Mass: 815.32
• IUPAC Name: 2-chloro-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CNc1nc(Cc2ccc(-n3cnc(C)n3)c(OC(F)F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1.CNc1nc(Cl)nc2c1C(C)(C)CN2c1ccc(F)cc1
• InChI: InChI=1S/C26H26F3N7O.C15H16ClFN4/c1-15-31-14-36(34-15)19-10-5-16(11-20(19)37-25(28)29)12-21-32-23(30-4)22-24(33-21)35(13-26(22,2)3)18-8-6-17(27)7-9-18;1-15(2)8-21(10-6-4-9(17)5-7-10)13-11(15)12(18-3)19-14(16)20-13/h5-11,14,25H,12-13H2,1-4H3,(H,30,32,33);4-7H,8H2,1-3H3,(H,18,19,20)
• InChIKey: ZBFIZEOJGYNDEP-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.31
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-chloro-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 162072044) is 2-chloro-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-chloro-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-chloro-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine is CNc1nc(Cc2ccc(-n3cnc(C)n3)c(OC(F)F)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1.CNc1nc(Cl)nc2c1C(C)(C)CN2c1ccc(F)cc1.

What is the InChIKey of 2-chloro-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is ZBFIZEOJGYNDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O.C15H16ClFN4/c1-15-31-14-36(34-15)19-10-5-16(11-20(19)37-25(28)29)12-21-32-23(30-4)22-24(33-21)35(13-26(22,2)3)18-8-6-17(27)7-9-18;1-15(2)8-21(10-6-4-9(17)5-7-10)13-11(15)12(18-3)19-14(16)20-13/h5-11,14,25H,12-13H2,1-4H3,(H,30,32,33);4-7H,8H2,1-3H3,(H,18,19,20).

What are the key properties of 2-chloro-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine?

2-chloro-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 816.31 g/mol, XLogP of 8.91, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;2-[[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7-(4-fluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162072044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).