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

C26H29F2N7O — CID 145006807

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

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3-methylmorpholin-4-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 145006807) has the molecular formula C26H29F2N7O and a molecular weight of 493.56 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3-methylmorpholin-4-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3-methylmorpholin-4-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 145006807
• Molecular Formula: C26H29F2N7O
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.24
• IUPAC Name: 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3-methylmorpholin-4-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCOCC5C)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C26H29F2N7O/c1-15(2)35-17(4)31-25-20(27)9-19(10-22(25)35)24-21(28)12-30-26(33-24)32-23-6-5-18(11-29-23)13-34-7-8-36-14-16(34)3/h5-6,9-12,15-16H,7-8,13-14H2,1-4H3,(H,29,30,32,33)
• InChIKey: WPAHYEGONGAKGX-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3-methylmorpholin-4-yl)methyl]-2-pyridinyl]pyrimidin-2-amine (CID 145006807) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3-methylmorpholin-4-yl)methyl]-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3-methylmorpholin-4-yl)methyl]-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3-methylmorpholin-4-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCOCC5C)cn4)ncc3F)cc2n1C(C)C.

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

The InChIKey is WPAHYEGONGAKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O/c1-15(2)35-17(4)31-25-20(27)9-19(10-22(25)35)24-21(28)12-30-26(33-24)32-23-6-5-18(11-29-23)13-34-7-8-36-14-16(34)3/h5-6,9-12,15-16H,7-8,13-14H2,1-4H3,(H,29,30,32,33).

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

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3-methylmorpholin-4-yl)methyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 493.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[(3-methylmorpholin-4-yl)methyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 145006807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).