N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine

C26H27FN4O2 — CID 135336581

IUPACN-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(-c4ccc(F)cc4CN)c3)c2cc1OC
InChIInChI=1S/C26H27FN4O2/c1-15(17-6-5-7-18(10-17)21-9-8-20(27)11-19(21)14-28)29-26-22-12-24(32-3)25(33-4)13-23(22)30-16(2)31-26/h5-13,15H,14,28H2,1-4H3,(H,29,30,31)/t15-/m1/s1
InChIKeyXWHZWKBTIVOAOQ-OAHLLOKOSA-N
MW446.53 g/mol
LogP5.39
Rot. Bonds7

About N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine

N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine (PubChem CID 135336581) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
PubChem CID135336581
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC NameN-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(-c4ccc(F)cc4CN)c3)c2cc1OC
InChIInChI=1S/C26H27FN4O2/c1-15(17-6-5-7-18(10-17)21-9-8-20(27)11-19(21)14-28)29-26-22-12-24(32-3)25(33-4)13-23(22)30-16(2)31-26/h5-13,15H,14,28H2,1-4H3,(H,29,30,31)/t15-/m1/s1
InChIKeyXWHZWKBTIVOAOQ-OAHLLOKOSA-N
XLogP5.39
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine 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 176870
CID 176870
CID 3081361
CID 3081361
CID 5583
CID 5583
CID 176871
CID 176871
CID 616267
CID 616267
CID 90235
CID 90235
CID 164089
CID 164089
CID 25150857
CID 25150857
CID 46224516
CID 46224516
CID 135564841
CID 135564841
CID 3794
CID 3794
CID 6926621
CID 6926621

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine (CID 135336581) is N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cccc(-c4ccc(F)cc4CN)c3)c2cc1OC.
What is the InChIKey of N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?
The InChIKey is XWHZWKBTIVOAOQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-15(17-6-5-7-18(10-17)21-9-8-20(27)11-19(21)14-28)29-26-22-12-24(32-3)25(33-4)13-23(22)30-16(2)31-26/h5-13,15H,14,28H2,1-4H3,(H,29,30,31)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine?
N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine has a molecular weight of 446.53 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 135336581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).