7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine

C28H33F2N7 — CID 161188825

About 7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine

7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 161188825) has the molecular formula C28H33F2N7 and a molecular weight of 505.62 g/mol. Its IUPAC name is 7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 161188825
• Molecular Formula: C28H33F2N7
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.28
• IUPAC Name: 7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CNc1nc(CC2C3CCC2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CN2c1ccc(F)cc1F
• InChI: InChI=1S/C28H33F2N7/c1-16-9-24(33-15-32-16)36-12-17-5-6-18(13-36)20(17)11-23-34-26(31-4)25-27(35-23)37(14-28(25,2)3)22-8-7-19(29)10-21(22)30/h7-10,15,17-18,20H,5-6,11-14H2,1-4H3,(H,31,34,35)
• InChIKey: OIQBFSXNQNPAMX-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 70.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 161188825) is 7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine is CNc1nc(CC2C3CCC2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CN2c1ccc(F)cc1F.

What is the InChIKey of 7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is OIQBFSXNQNPAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7/c1-16-9-24(33-15-32-16)36-12-17-5-6-18(13-36)20(17)11-23-34-26(31-4)25-27(35-23)37(14-28(25,2)3)22-8-7-19(29)10-21(22)30/h7-10,15,17-18,20H,5-6,11-14H2,1-4H3,(H,31,34,35).

What are the key properties of 7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine?

7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 505.62 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 161188825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).