2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide

C26H28F3N7O2 — CID 155548195

IUPAC2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1-c1cnn(CC(=O)N(C)C)c1
InChIInChI=1S/C26H28F3N7O2/c1-14(16-6-18(26(27,28)29)8-19(30)7-16)32-25-21-9-20(23(38-5)10-22(21)33-15(2)34-25)17-11-31-36(12-17)13-24(37)35(3)4/h6-12,14H,13,30H2,1-5H3,(H,32,33,34)/t14-/m1/s1
InChIKeyAWBHJIIZCTZQKW-CQSZACIVSA-N
MW527.55 g/mol
LogP4.67
Rot. Bonds7

About 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide

2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 155548195) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID155548195
Molecular FormulaC26H28F3N7O2
Molecular Weight527.55 g/mol
Exact Mass527.23
IUPAC Name2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1-c1cnn(CC(=O)N(C)C)c1
InChIInChI=1S/C26H28F3N7O2/c1-14(16-6-18(26(27,28)29)8-19(30)7-16)32-25-21-9-20(23(38-5)10-22(21)33-15(2)34-25)17-11-31-36(12-17)13-24(37)35(3)4/h6-12,14H,13,30H2,1-5H3,(H,32,33,34)/t14-/m1/s1
InChIKeyAWBHJIIZCTZQKW-CQSZACIVSA-N
XLogP4.67
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide (CID 155548195) is 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1-c1cnn(CC(=O)N(C)C)c1.
What is the InChIKey of 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is AWBHJIIZCTZQKW-CQSZACIVSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-14(16-6-18(26(27,28)29)8-19(30)7-16)32-25-21-9-20(23(38-5)10-22(21)33-15(2)34-25)17-11-31-36(12-17)13-24(37)35(3)4/h6-12,14H,13,30H2,1-5H3,(H,32,33,34)/t14-/m1/s1.
What are the key properties of 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide?
2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 527.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 155548195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).