2-chloro-7-(2,3-difluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;7-(2,3-difluorophenyl)-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methyl]-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine

C41H42ClF4N11O — CID 159326930

About 2-chloro-7-(2,3-difluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;7-(2,3-difluorophenyl)-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methyl]-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine

2-chloro-7-(2,3-difluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;7-(2,3-difluorophenyl)-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methyl]-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 159326930) has the molecular formula C41H42ClF4N11O and a molecular weight of 816.31 g/mol. Its IUPAC name is 2-chloro-7-(2,3-difluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;7-(2,3-difluorophenyl)-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methyl]-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-chloro-7-(2,3-difluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;7-(2,3-difluorophenyl)-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methyl]-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 159326930
• Molecular Formula: C41H42ClF4N11O
• Molecular Weight: 816.31 g/mol
• Exact Mass: 815.32
• IUPAC Name: 2-chloro-7-(2,3-difluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;7-(2,3-difluorophenyl)-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methyl]-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CNc1nc(Cc2cnc(-n3cnc(C)c3)c(OC)c2)nc2c1C(C)(C)CN2c1cccc(F)c1F.CNc1nc(Cl)nc2c1C(C)(C)CN2c1cccc(F)c1F
• InChI: InChI=1S/C26H27F2N7O.C15H15ClF2N4/c1-15-12-34(14-31-15)24-19(36-5)9-16(11-30-24)10-20-32-23(29-4)21-25(33-20)35(13-26(21,2)3)18-8-6-7-17(27)22(18)28;1-15(2)7-22(9-6-4-5-8(17)11(9)18)13-10(15)12(19-3)20-14(16)21-13/h6-9,11-12,14H,10,13H2,1-5H3,(H,29,32,33);4-6H,7H2,1-3H3,(H,19,20,21)
• InChIKey: LEMCRWFLQAEECR-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.31
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(2,3-difluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;7-(2,3-difluorophenyl)-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methyl]-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-chloro-7-(2,3-difluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;7-(2,3-difluorophenyl)-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methyl]-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 159326930) is 2-chloro-7-(2,3-difluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;7-(2,3-difluorophenyl)-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methyl]-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-chloro-7-(2,3-difluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;7-(2,3-difluorophenyl)-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methyl]-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-chloro-7-(2,3-difluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;7-(2,3-difluorophenyl)-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methyl]-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine is CNc1nc(Cc2cnc(-n3cnc(C)c3)c(OC)c2)nc2c1C(C)(C)CN2c1cccc(F)c1F.CNc1nc(Cl)nc2c1C(C)(C)CN2c1cccc(F)c1F.

What is the InChIKey of 2-chloro-7-(2,3-difluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;7-(2,3-difluorophenyl)-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methyl]-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is LEMCRWFLQAEECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O.C15H15ClF2N4/c1-15-12-34(14-31-15)24-19(36-5)9-16(11-30-24)10-20-32-23(29-4)21-25(33-20)35(13-26(21,2)3)18-8-6-7-17(27)22(18)28;1-15(2)7-22(9-6-4-5-8(17)11(9)18)13-10(15)12(19-3)20-14(16)21-13/h6-9,11-12,14H,10,13H2,1-5H3,(H,29,32,33);4-6H,7H2,1-3H3,(H,19,20,21).

What are the key properties of 2-chloro-7-(2,3-difluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;7-(2,3-difluorophenyl)-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methyl]-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine?

2-chloro-7-(2,3-difluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;7-(2,3-difluorophenyl)-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methyl]-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 816.31 g/mol, XLogP of 8.59, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-(2,3-difluorophenyl)-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine;7-(2,3-difluorophenyl)-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methyl]-N,5,5-trimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 159326930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).