[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone

C25H24F3N7O3 — CID 11570013

About [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone

[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone (PubChem CID 11570013) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone
• PubChem CID: 11570013
• Molecular Formula: C25H24F3N7O3
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.19
• IUPAC Name: [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone
• SMILES: COc1ccc(-c2nc(C(=O)N3CCC(Nc4ncccn4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
• InChI: InChI=1S/C25H24F3N7O3/c1-37-17-5-3-16(15-4-6-19(25(26,27)28)33-20(15)17)22-34-21(18(13-29)38-22)23(36)35-11-7-14(8-12-35)32-24-30-9-2-10-31-24/h2-6,9-10,14H,7-8,11-13,29H2,1H3,(H,30,31,32)
• InChIKey: XFOMSJZKCCWCTR-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 132.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone?

The IUPAC name of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone (CID 11570013) is [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone.

What is the SMILES notation for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone?

The canonical SMILES for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone is COc1ccc(-c2nc(C(=O)N3CCC(Nc4ncccn4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12.

What is the InChIKey of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone?

The InChIKey is XFOMSJZKCCWCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c1-37-17-5-3-16(15-4-6-19(25(26,27)28)33-20(15)17)22-34-21(18(13-29)38-22)23(36)35-11-7-14(8-12-35)32-24-30-9-2-10-31-24/h2-6,9-10,14H,7-8,11-13,29H2,1H3,(H,30,31,32).

What are the key properties of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone?

[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone has a molecular weight of 527.51 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 11570013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).