N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine

C23H21N9O — CID 54581287

IUPACN-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine
SMILESc1cc(-n2cnc(N3CCOCC3)n2)ccc1Nc1ncc2ccc(-c3cn[nH]c3)cc2n1
InChIInChI=1S/C23H21N9O/c1-2-17-12-24-22(29-21(17)11-16(1)18-13-26-27-14-18)28-19-3-5-20(6-4-19)32-15-25-23(30-32)31-7-9-33-10-8-31/h1-6,11-15H,7-10H2,(H,26,27)(H,24,28,29)
InChIKeyGMOGCDFLNRXOJV-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.18
Rot. Bonds5

About N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine

N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine (PubChem CID 54581287) has the molecular formula C23H21N9O and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine
PubChem CID54581287
Molecular FormulaC23H21N9O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC NameN-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine
SMILESc1cc(-n2cnc(N3CCOCC3)n2)ccc1Nc1ncc2ccc(-c3cn[nH]c3)cc2n1
InChIInChI=1S/C23H21N9O/c1-2-17-12-24-22(29-21(17)11-16(1)18-13-26-27-14-18)28-19-3-5-20(6-4-19)32-15-25-23(30-32)31-7-9-33-10-8-31/h1-6,11-15H,7-10H2,(H,26,27)(H,24,28,29)
InChIKeyGMOGCDFLNRXOJV-UHFFFAOYSA-N
XLogP3.18
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine?
The IUPAC name of N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine (CID 54581287) is N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine.
What is the SMILES notation for N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine?
The canonical SMILES for N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine is c1cc(-n2cnc(N3CCOCC3)n2)ccc1Nc1ncc2ccc(-c3cn[nH]c3)cc2n1.
What is the InChIKey of N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine?
The InChIKey is GMOGCDFLNRXOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O/c1-2-17-12-24-22(29-21(17)11-16(1)18-13-26-27-14-18)28-19-3-5-20(6-4-19)32-15-25-23(30-32)31-7-9-33-10-8-31/h1-6,11-15H,7-10H2,(H,26,27)(H,24,28,29).
What are the key properties of N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine?
N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine has a molecular weight of 439.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine is sourced from PubChem (CID 54581287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).