2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-N,N-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine

C21H21FN6 — CID 46207072

IUPAC2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-N,N-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine
SMILESCN(C)c1nc([C@@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C21H21FN6/c1-28(2)21-17-10-14(15-11-24-25-12-15)6-7-19(17)26-20(27-21)18(23)9-13-4-3-5-16(22)8-13/h3-8,10-12,18H,9,23H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyWISDSCBNPFMRSU-SFHVURJKSA-N
MW376.44 g/mol
LogP3.47
Rot. Bonds5

About 2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-N,N-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine

2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-N,N-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine (PubChem CID 46207072) has the molecular formula C21H21FN6 and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-N,N-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-N,N-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine
PubChem CID46207072
Molecular FormulaC21H21FN6
Molecular Weight376.44 g/mol
Exact Mass376.18
IUPAC Name2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-N,N-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine
SMILESCN(C)c1nc([C@@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C21H21FN6/c1-28(2)21-17-10-14(15-11-24-25-12-15)6-7-19(17)26-20(27-21)18(23)9-13-4-3-5-16(22)8-13/h3-8,10-12,18H,9,23H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyWISDSCBNPFMRSU-SFHVURJKSA-N
XLogP3.47
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-N,N-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine?
The IUPAC name of 2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-N,N-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine (CID 46207072) is 2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-N,N-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine.
What is the SMILES notation for 2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-N,N-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine?
The canonical SMILES for 2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-N,N-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine is CN(C)c1nc([C@@H](N)Cc2cccc(F)c2)nc2ccc(-c3cn[nH]c3)cc12.
What is the InChIKey of 2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-N,N-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine?
The InChIKey is WISDSCBNPFMRSU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21FN6/c1-28(2)21-17-10-14(15-11-24-25-12-15)6-7-19(17)26-20(27-21)18(23)9-13-4-3-5-16(22)8-13/h3-8,10-12,18H,9,23H2,1-2H3,(H,24,25)/t18-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-N,N-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine?
2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-N,N-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine has a molecular weight of 376.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-(3-fluorophenyl)ethyl]-N,N-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 46207072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).