3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid

C27H29F2N7O3 — CID 118860119

About 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid

3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid (PubChem CID 118860119) has the molecular formula C27H29F2N7O3 and a molecular weight of 537.57 g/mol. Its IUPAC name is 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid
• PubChem CID: 118860119
• Molecular Formula: C27H29F2N7O3
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.23
• IUPAC Name: 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCO[C@@H](CCC(=O)O)C5)cn4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C27H29F2N7O3/c1-15(2)36-16(3)32-26-20(28)10-17(11-22(26)36)25-21(29)13-31-27(34-25)33-23-6-4-18(12-30-23)35-8-9-39-19(14-35)5-7-24(37)38/h4,6,10-13,15,19H,5,7-9,14H2,1-3H3,(H,37,38)(H,30,31,33,34)/t19-/m0/s1
• InChIKey: RTYCRTQUPHQLHP-IBGZPJMESA-N
• XLogP: 4.87
• TPSA: 118.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid?

The IUPAC name of 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid (CID 118860119) is 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCO[C@@H](CCC(=O)O)C5)cn4)ncc3F)cc2n1C(C)C.

What is the InChIKey of 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid?

The InChIKey is RTYCRTQUPHQLHP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29F2N7O3/c1-15(2)36-16(3)32-26-20(28)10-17(11-22(26)36)25-21(29)13-31-27(34-25)33-23-6-4-18(12-30-23)35-8-9-39-19(14-35)5-7-24(37)38/h4,6,10-13,15,19H,5,7-9,14H2,1-3H3,(H,37,38)(H,30,31,33,34)/t19-/m0/s1.

What are the key properties of 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid?

3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid has a molecular weight of 537.57 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-2-yl]propanoic acid is sourced from PubChem (CID 118860119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).