8-methoxy-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

C25H25N9O2 — CID 54582307

IUPAC8-methoxy-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
SMILESCOc1c(-c2cnn(C)c2)ccc2cnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)nc12
InChIInChI=1S/C25H25N9O2/c1-32-15-18(14-28-32)21-8-3-17-13-26-24(30-22(17)23(21)35-2)29-19-4-6-20(7-5-19)34-16-27-25(31-34)33-9-11-36-12-10-33/h3-8,13-16H,9-12H2,1-2H3,(H,26,29,30)
InChIKeyXNLNCNYXYAAOEA-UHFFFAOYSA-N
MW483.54 g/mol
LogP3.20
Rot. Bonds6

About 8-methoxy-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

8-methoxy-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (PubChem CID 54582307) has the molecular formula C25H25N9O2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 8-methoxy-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-methoxy-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
PubChem CID54582307
Molecular FormulaC25H25N9O2
Molecular Weight483.54 g/mol
Exact Mass483.21
IUPAC Name8-methoxy-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
SMILESCOc1c(-c2cnn(C)c2)ccc2cnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)nc12
InChIInChI=1S/C25H25N9O2/c1-32-15-18(14-28-32)21-8-3-17-13-26-24(30-22(17)23(21)35-2)29-19-4-6-20(7-5-19)34-16-27-25(31-34)33-9-11-36-12-10-33/h3-8,13-16H,9-12H2,1-2H3,(H,26,29,30)
InChIKeyXNLNCNYXYAAOEA-UHFFFAOYSA-N
XLogP3.20
TPSA108.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The IUPAC name of 8-methoxy-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (CID 54582307) is 8-methoxy-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 8-methoxy-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for 8-methoxy-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is COc1c(-c2cnn(C)c2)ccc2cnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)nc12.
What is the InChIKey of 8-methoxy-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The InChIKey is XNLNCNYXYAAOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O2/c1-32-15-18(14-28-32)21-8-3-17-13-26-24(30-22(17)23(21)35-2)29-19-4-6-20(7-5-19)34-16-27-25(31-34)33-9-11-36-12-10-33/h3-8,13-16H,9-12H2,1-2H3,(H,26,29,30).
What are the key properties of 8-methoxy-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
8-methoxy-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine has a molecular weight of 483.54 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 54582307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).