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

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).