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

C26H26F3N7O3 — CID 11512217

IUPAC[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCC(Nc4ncccn4)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C26H26F3N7O3/c1-14(30)22-21(24(37)36-12-8-15(9-13-36)33-25-31-10-3-11-32-25)35-23(39-22)17-4-6-18(38-2)20-16(17)5-7-19(34-20)26(27,28)29/h3-7,10-11,14-15H,8-9,12-13,30H2,1-2H3,(H,31,32,33)/t14-/m0/s1
InChIKeyBIQKCVYMDSYWGY-AWEZNQCLSA-N
MW541.53 g/mol
LogP4.44
Rot. Bonds6

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

[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone (PubChem CID 11512217) has the molecular formula C26H26F3N7O3 and a molecular weight of 541.53 g/mol. Its IUPAC name is [5-[(1S)-1-aminoethyl]-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-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone
PubChem CID11512217
Molecular FormulaC26H26F3N7O3
Molecular Weight541.53 g/mol
Exact Mass541.20
IUPAC Name[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCC(Nc4ncccn4)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C26H26F3N7O3/c1-14(30)22-21(24(37)36-12-8-15(9-13-36)33-25-31-10-3-11-32-25)35-23(39-22)17-4-6-18(38-2)20-16(17)5-7-19(34-20)26(27,28)29/h3-7,10-11,14-15H,8-9,12-13,30H2,1-2H3,(H,31,32,33)/t14-/m0/s1
InChIKeyBIQKCVYMDSYWGY-AWEZNQCLSA-N
XLogP4.44
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-aminoethyl]-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-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone (CID 11512217) is [5-[(1S)-1-aminoethyl]-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-[(1S)-1-aminoethyl]-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-[(1S)-1-aminoethyl]-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([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone?
The InChIKey is BIQKCVYMDSYWGY-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H26F3N7O3/c1-14(30)22-21(24(37)36-12-8-15(9-13-36)33-25-31-10-3-11-32-25)35-23(39-22)17-4-6-18(38-2)20-16(17)5-7-19(34-20)26(27,28)29/h3-7,10-11,14-15H,8-9,12-13,30H2,1-2H3,(H,31,32,33)/t14-/m0/s1.
What are the key properties of [5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone?
[5-[(1S)-1-aminoethyl]-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 541.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S)-1-aminoethyl]-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 11512217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).