6-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]quinazolin-4-amine

C28H25N5O3 — CID 117077943

About 6-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]quinazolin-4-amine

6-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]quinazolin-4-amine (PubChem CID 117077943) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 6-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]quinazolin-4-amine
• PubChem CID: 117077943
• Molecular Formula: C28H25N5O3
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.20
• IUPAC Name: 6-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]quinazolin-4-amine
• SMILES: COc1ccc2c(c1)CC(c1nc(Nc3ccc(-c4cn[nH]c4)cc3)c3cc(OC)ccc3n1)CO2
• InChI: InChI=1S/C28H25N5O3/c1-34-22-8-10-26-18(12-22)11-19(16-36-26)27-32-25-9-7-23(35-2)13-24(25)28(33-27)31-21-5-3-17(4-6-21)20-14-29-30-15-20/h3-10,12-15,19H,11,16H2,1-2H3,(H,29,30)(H,31,32,33)
• InChIKey: WKZHZHKOFVXRBJ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 94.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]quinazolin-4-amine?

The IUPAC name of 6-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]quinazolin-4-amine (CID 117077943) is 6-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]quinazolin-4-amine.

What is the SMILES notation for 6-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]quinazolin-4-amine?

The canonical SMILES for 6-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]quinazolin-4-amine is COc1ccc2c(c1)CC(c1nc(Nc3ccc(-c4cn[nH]c4)cc3)c3cc(OC)ccc3n1)CO2.

What is the InChIKey of 6-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]quinazolin-4-amine?

The InChIKey is WKZHZHKOFVXRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-34-22-8-10-26-18(12-22)11-19(16-36-26)27-32-25-9-7-23(35-2)13-24(25)28(33-27)31-21-5-3-17(4-6-21)20-14-29-30-15-20/h3-10,12-15,19H,11,16H2,1-2H3,(H,29,30)(H,31,32,33).

What are the key properties of 6-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]quinazolin-4-amine?

6-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]quinazolin-4-amine has a molecular weight of 479.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 117077943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).