6-bromo-N-[3-(morpholin-4-ylmethyl)-5-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine

C22H21BrN6O — CID 59325622

IUPAC6-bromo-N-[3-(morpholin-4-ylmethyl)-5-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine
SMILESBrc1ccc2nc(Nc3cc(CN4CCOCC4)cc(-c4cn[nH]c4)c3)ncc2c1
InChIInChI=1S/C22H21BrN6O/c23-19-1-2-21-17(9-19)11-24-22(28-21)27-20-8-15(14-29-3-5-30-6-4-29)7-16(10-20)18-12-25-26-13-18/h1-2,7-13H,3-6,14H2,(H,25,26)(H,24,27,28)
InChIKeyAZYWDKIIYLDQEW-UHFFFAOYSA-N
MW465.36 g/mol
LogP4.36
Rot. Bonds5

About 6-bromo-N-[3-(morpholin-4-ylmethyl)-5-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine

6-bromo-N-[3-(morpholin-4-ylmethyl)-5-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine (PubChem CID 59325622) has the molecular formula C22H21BrN6O and a molecular weight of 465.36 g/mol. Its IUPAC name is 6-bromo-N-[3-(morpholin-4-ylmethyl)-5-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-bromo-N-[3-(morpholin-4-ylmethyl)-5-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine
PubChem CID59325622
Molecular FormulaC22H21BrN6O
Molecular Weight465.36 g/mol
Exact Mass464.10
IUPAC Name6-bromo-N-[3-(morpholin-4-ylmethyl)-5-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine
SMILESBrc1ccc2nc(Nc3cc(CN4CCOCC4)cc(-c4cn[nH]c4)c3)ncc2c1
InChIInChI=1S/C22H21BrN6O/c23-19-1-2-21-17(9-19)11-24-22(28-21)27-20-8-15(14-29-3-5-30-6-4-29)7-16(10-20)18-12-25-26-13-18/h1-2,7-13H,3-6,14H2,(H,25,26)(H,24,27,28)
InChIKeyAZYWDKIIYLDQEW-UHFFFAOYSA-N
XLogP4.36
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-(morpholin-4-ylmethyl)-5-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine?
The IUPAC name of 6-bromo-N-[3-(morpholin-4-ylmethyl)-5-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine (CID 59325622) is 6-bromo-N-[3-(morpholin-4-ylmethyl)-5-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 6-bromo-N-[3-(morpholin-4-ylmethyl)-5-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for 6-bromo-N-[3-(morpholin-4-ylmethyl)-5-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine is Brc1ccc2nc(Nc3cc(CN4CCOCC4)cc(-c4cn[nH]c4)c3)ncc2c1.
What is the InChIKey of 6-bromo-N-[3-(morpholin-4-ylmethyl)-5-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine?
The InChIKey is AZYWDKIIYLDQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O/c23-19-1-2-21-17(9-19)11-24-22(28-21)27-20-8-15(14-29-3-5-30-6-4-29)7-16(10-20)18-12-25-26-13-18/h1-2,7-13H,3-6,14H2,(H,25,26)(H,24,27,28).
What are the key properties of 6-bromo-N-[3-(morpholin-4-ylmethyl)-5-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine?
6-bromo-N-[3-(morpholin-4-ylmethyl)-5-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine has a molecular weight of 465.36 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-(morpholin-4-ylmethyl)-5-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 59325622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).