7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

C₂₅H₂₅N₉O — CID 117078265

About 7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (PubChem CID 117078265) has the molecular formula C₂₅H₂₅N₉O and a molecular weight of 467.54 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.

Molecular Properties

• Compound Name: 7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
• PubChem CID: 117078265
• Molecular Formula: C₂₅H₂₅N₉O
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.22
• IUPAC Name: 7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
• SMILES: Cc1n[nH]c(C)c1-c1ccc2cnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)nc2c1
• InChI: InChI=1S/C25H25N9O/c1-16-23(17(2)31-30-16)18-3-4-19-14-26-24(29-22(19)13-18)28-20-5-7-21(8-6-20)34-15-27-25(32-34)33-9-11-35-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,30,31)(H,26,28,29)
• InChIKey: SXSVAFAJDDNMAV-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?

The IUPAC name of 7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (CID 117078265) is 7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.

What is the SMILES notation for 7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?

The canonical SMILES for 7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is Cc1n[nH]c(C)c1-c1ccc2cnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)nc2c1.

What is the InChIKey of 7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?

The InChIKey is SXSVAFAJDDNMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O/c1-16-23(17(2)31-30-16)18-3-4-19-14-26-24(29-22(19)13-18)28-20-5-7-21(8-6-20)34-15-27-25(32-34)33-9-11-35-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,30,31)(H,26,28,29).

What are the key properties of 7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?

7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine has a molecular weight of 467.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 117078265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117078265 — identifiers, structure, computed properties (public domain)

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