N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C26H29F2N7O — CID 118859792

About N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 118859792) has the molecular formula C26H29F2N7O and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 118859792
• Molecular Formula: C26H29F2N7O
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.24
• IUPAC Name: N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5C[C@@H](C)O[C@@H](C)C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C26H29F2N7O/c1-14(2)35-17(5)31-25-20(27)8-18(9-22(25)35)24-21(28)11-30-26(33-24)32-23-7-6-19(10-29-23)34-12-15(3)36-16(4)13-34/h6-11,14-16H,12-13H2,1-5H3,(H,29,30,32,33)/t15-,16+
• InChIKey: OOUMRHBQPOCJAS-IYBDPMFKSA-N
• XLogP: 5.41
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The IUPAC name of N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 118859792) is N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5C[C@@H](C)O[C@@H](C)C5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The InChIKey is OOUMRHBQPOCJAS-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H29F2N7O/c1-14(2)35-17(5)31-25-20(27)8-18(9-22(25)35)24-21(28)11-30-26(33-24)32-23-7-6-19(10-29-23)34-12-15(3)36-16(4)13-34/h6-11,14-16H,12-13H2,1-5H3,(H,29,30,32,33)/t15-,16+.

What are the key properties of N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 493.56 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 118859792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).