2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C23H22FN7 — CID 20880381

IUPAC2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(NCc3ccc(F)cc3)n2n1
InChIInChI=1S/C23H22FN7/c1-14-18(15(2)29-28-14)11-12-21-27-22-19-5-3-4-6-20(19)26-23(31(22)30-21)25-13-16-7-9-17(24)10-8-16/h3-10H,11-13H2,1-2H3,(H,25,26)(H,28,29)
InChIKeyKQQNAVVRJNXLFS-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.15
Rot. Bonds6

About 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 20880381) has the molecular formula C23H22FN7 and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID20880381
Molecular FormulaC23H22FN7
Molecular Weight415.48 g/mol
Exact Mass415.19
IUPAC Name2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(NCc3ccc(F)cc3)n2n1
InChIInChI=1S/C23H22FN7/c1-14-18(15(2)29-28-14)11-12-21-27-22-19-5-3-4-6-20(19)26-23(31(22)30-21)25-13-16-7-9-17(24)10-8-16/h3-10H,11-13H2,1-2H3,(H,25,26)(H,28,29)
InChIKeyKQQNAVVRJNXLFS-UHFFFAOYSA-N
XLogP4.15
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 20880381) is 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(NCc3ccc(F)cc3)n2n1.
What is the InChIKey of 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is KQQNAVVRJNXLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7/c1-14-18(15(2)29-28-14)11-12-21-27-22-19-5-3-4-6-20(19)26-23(31(22)30-21)25-13-16-7-9-17(24)10-8-16/h3-10H,11-13H2,1-2H3,(H,25,26)(H,28,29).
What are the key properties of 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 415.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 20880381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).