N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-pyridin-3-ylquinazolin-2-amine

C25H22N8O — CID 54581290

IUPACN-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-pyridin-3-ylquinazolin-2-amine
SMILESc1cncc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)c1
InChIInChI=1S/C25H22N8O/c1-2-19(15-26-9-1)18-3-4-20-16-27-24(30-23(20)14-18)29-21-5-7-22(8-6-21)33-17-28-25(31-33)32-10-12-34-13-11-32/h1-9,14-17H,10-13H2,(H,27,29,30)
InChIKeyVXMIYKLZMPPINV-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.85
Rot. Bonds5

About N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-pyridin-3-ylquinazolin-2-amine

N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-pyridin-3-ylquinazolin-2-amine (PubChem CID 54581290) has the molecular formula C25H22N8O and a molecular weight of 450.51 g/mol. Its IUPAC name is N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-pyridin-3-ylquinazolin-2-amine.

Molecular Properties

Compound NameN-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-pyridin-3-ylquinazolin-2-amine
PubChem CID54581290
Molecular FormulaC25H22N8O
Molecular Weight450.51 g/mol
Exact Mass450.19
IUPAC NameN-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-pyridin-3-ylquinazolin-2-amine
SMILESc1cncc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)c1
InChIInChI=1S/C25H22N8O/c1-2-19(15-26-9-1)18-3-4-20-16-27-24(30-23(20)14-18)29-21-5-7-22(8-6-21)33-17-28-25(31-33)32-10-12-34-13-11-32/h1-9,14-17H,10-13H2,(H,27,29,30)
InChIKeyVXMIYKLZMPPINV-UHFFFAOYSA-N
XLogP3.85
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
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-pyridin-3-ylquinazolin-2-amine?
The IUPAC name of N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-pyridin-3-ylquinazolin-2-amine (CID 54581290) is N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-pyridin-3-ylquinazolin-2-amine.
What is the SMILES notation for N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-pyridin-3-ylquinazolin-2-amine?
The canonical SMILES for N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-pyridin-3-ylquinazolin-2-amine is c1cncc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)c1.
What is the InChIKey of N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-pyridin-3-ylquinazolin-2-amine?
The InChIKey is VXMIYKLZMPPINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O/c1-2-19(15-26-9-1)18-3-4-20-16-27-24(30-23(20)14-18)29-21-5-7-22(8-6-21)33-17-28-25(31-33)32-10-12-34-13-11-32/h1-9,14-17H,10-13H2,(H,27,29,30).
What are the key properties of N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-pyridin-3-ylquinazolin-2-amine?
N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-7-pyridin-3-ylquinazolin-2-amine has a molecular weight of 450.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 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-pyridin-3-ylquinazolin-2-amine is sourced from PubChem (CID 54581290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).