ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine

C31H40F2N8 — CID 144878173

About ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine

ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 144878173) has the molecular formula C31H40F2N8 and a molecular weight of 562.71 g/mol. Its IUPAC name is ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 144878173
• Molecular Formula: C31H40F2N8
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.33
• IUPAC Name: ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine
• SMILES: CC.CCN1CC2CCC(C1)N2Cc1cnc(Nc2cc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)c(F)cn2)nc1
• InChI: InChI=1S/C29H34F2N8.C2H6/c1-5-37-15-21-6-7-22(16-37)38(21)14-19-11-33-29(34-12-19)36-27-10-23(25(31)13-32-27)20-8-24(30)28-26(9-20)39(17(2)3)18(4)35-28;1-2/h8-13,17,21-22H,5-7,14-16H2,1-4H3,(H,32,33,34,36);1-2H3
• InChIKey: DOSVDWWYLASEFQ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine (CID 144878173) is ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine is CC.CCN1CC2CCC(C1)N2Cc1cnc(Nc2cc(-c3cc(F)c4nc(C)n(C(C)C)c4c3)c(F)cn2)nc1.

What is the InChIKey of ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is DOSVDWWYLASEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8.C2H6/c1-5-37-15-21-6-7-22(16-37)38(21)14-19-11-33-29(34-12-19)36-27-10-23(25(31)13-32-27)20-8-24(30)28-26(9-20)39(17(2)3)18(4)35-28;1-2/h8-13,17,21-22H,5-7,14-16H2,1-4H3,(H,32,33,34,36);1-2H3.

What are the key properties of ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine?

ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 562.71 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 144878173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).