1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone

C26H30F3N5O2 — CID 155546466

IUPAC1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(C)=O)CC1
InChIInChI=1S/C26H30F3N5O2/c1-14(18-9-19(26(27,28)29)11-20(30)10-18)31-25-22-12-21(17-5-7-34(8-6-17)16(3)35)24(36-4)13-23(22)32-15(2)33-25/h9-14,17H,5-8,30H2,1-4H3,(H,31,32,33)/t14-/m1/s1
InChIKeyLLNGAMFFBFKOHI-CQSZACIVSA-N
MW501.55 g/mol
LogP5.45
Rot. Bonds5

About 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone

1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone (PubChem CID 155546466) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone
PubChem CID155546466
Molecular FormulaC26H30F3N5O2
Molecular Weight501.55 g/mol
Exact Mass501.24
IUPAC Name1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(C)=O)CC1
InChIInChI=1S/C26H30F3N5O2/c1-14(18-9-19(26(27,28)29)11-20(30)10-18)31-25-22-12-21(17-5-7-34(8-6-17)16(3)35)24(36-4)13-23(22)32-15(2)33-25/h9-14,17H,5-8,30H2,1-4H3,(H,31,32,33)/t14-/m1/s1
InChIKeyLLNGAMFFBFKOHI-CQSZACIVSA-N
XLogP5.45
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

CID 5330308
CID 5330308
CID 5330310
CID 5330310
CID 5330311
CID 5330311
CID 5330312
CID 5330312
CID 5330316
CID 5330316
CID 5330319
CID 5330319
CID 5330320
CID 5330320
CID 5330321
CID 5330321
CID 5330330
CID 5330330
CID 155818531
CID 155818531
CID 155818533
CID 155818533
CID 20298122
CID 20298122

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone (CID 155546466) is 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone?
The InChIKey is LLNGAMFFBFKOHI-CQSZACIVSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-14(18-9-19(26(27,28)29)11-20(30)10-18)31-25-22-12-21(17-5-7-34(8-6-17)16(3)35)24(36-4)13-23(22)32-15(2)33-25/h9-14,17H,5-8,30H2,1-4H3,(H,31,32,33)/t14-/m1/s1.
What are the key properties of 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone?
1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 501.55 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155546466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).