N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.2.1]octan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C30H36F2N8 — CID 146603884

About N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.2.1]octan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.2.1]octan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 146603884) has the molecular formula C30H36F2N8 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.2.1]octan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.2.1]octan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 146603884
• Molecular Formula: C30H36F2N8
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.30
• IUPAC Name: N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.2.1]octan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: CCN1CC2CC1CN(C(C)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2
• InChI: InChI=1S/C30H36F2N8/c1-6-38-14-20-9-23(38)16-39(15-20)18(4)21-7-8-27(33-12-21)36-30-34-13-25(32)28(37-30)22-10-24(31)29-26(11-22)40(17(2)3)19(5)35-29/h7-8,10-13,17-18,20,23H,6,9,14-16H2,1-5H3,(H,33,34,36,37)
• InChIKey: UXAZNZZSXLMAFK-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.2.1]octan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The IUPAC name of N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.2.1]octan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 146603884) is N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.2.1]octan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.2.1]octan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.2.1]octan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1CC2CC1CN(C(C)c1ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc1)C2.

What is the InChIKey of N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.2.1]octan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The InChIKey is UXAZNZZSXLMAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N8/c1-6-38-14-20-9-23(38)16-39(15-20)18(4)21-7-8-27(33-12-21)36-30-34-13-25(32)28(37-30)22-10-24(31)29-26(11-22)40(17(2)3)19(5)35-29/h7-8,10-13,17-18,20,23H,6,9,14-16H2,1-5H3,(H,33,34,36,37).

What are the key properties of N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.2.1]octan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.2.1]octan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 546.67 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(6-ethyl-3,6-diazabicyclo[3.2.1]octan-3-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 146603884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).