N-[5-[(2-ethyl-2-prop-2-enylmorpholin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C30H35F2N7O — CID 164723647

About N-[5-[(2-ethyl-2-prop-2-enylmorpholin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[(2-ethyl-2-prop-2-enylmorpholin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 164723647) has the molecular formula C30H35F2N7O and a molecular weight of 547.65 g/mol. Its IUPAC name is N-[5-[(2-ethyl-2-prop-2-enylmorpholin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[(2-ethyl-2-prop-2-enylmorpholin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 164723647
• Molecular Formula: C30H35F2N7O
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.29
• IUPAC Name: N-[5-[(2-ethyl-2-prop-2-enylmorpholin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: C=CCC1(CC)CN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CCO1
• InChI: InChI=1S/C30H35F2N7O/c1-6-10-30(7-2)18-38(11-12-40-30)17-21-8-9-26(33-15-21)36-29-34-16-24(32)27(37-29)22-13-23(31)28-25(14-22)39(19(3)4)20(5)35-28/h6,8-9,13-16,19H,1,7,10-12,17-18H2,2-5H3,(H,33,34,36,37)
• InChIKey: FXLZKYYIUHYSDK-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-ethyl-2-prop-2-enylmorpholin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The IUPAC name of N-[5-[(2-ethyl-2-prop-2-enylmorpholin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 164723647) is N-[5-[(2-ethyl-2-prop-2-enylmorpholin-4-yl)methyl]-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-[(2-ethyl-2-prop-2-enylmorpholin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-[(2-ethyl-2-prop-2-enylmorpholin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is C=CCC1(CC)CN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CCO1.

What is the InChIKey of N-[5-[(2-ethyl-2-prop-2-enylmorpholin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The InChIKey is FXLZKYYIUHYSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O/c1-6-10-30(7-2)18-38(11-12-40-30)17-21-8-9-26(33-15-21)36-29-34-16-24(32)27(37-29)22-13-23(31)28-25(14-22)39(19(3)4)20(5)35-28/h6,8-9,13-16,19H,1,7,10-12,17-18H2,2-5H3,(H,33,34,36,37).

What are the key properties of N-[5-[(2-ethyl-2-prop-2-enylmorpholin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

N-[5-[(2-ethyl-2-prop-2-enylmorpholin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 547.65 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-ethyl-2-prop-2-enylmorpholin-4-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 164723647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).