N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine

C27H29N5O2 — CID 143054061

About N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine

N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine (PubChem CID 143054061) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine
• PubChem CID: 143054061
• Molecular Formula: C27H29N5O2
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.23
• IUPAC Name: N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine
• SMILES: C=C(C)N(C)CCOc1cccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c12
• InChI: InChI=1S/C27H29N5O2/c1-18(2)32(5)13-14-33-25-8-6-7-23-26(25)27(30-17-29-23)31-21-10-12-24(19(3)15-21)34-22-11-9-20(4)28-16-22/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,30,31)
• InChIKey: OIOSYXGIXVNBDM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 72.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine?

The IUPAC name of N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine (CID 143054061) is N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine.

What is the SMILES notation for N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine?

The canonical SMILES for N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine is C=C(C)N(C)CCOc1cccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c12.

What is the InChIKey of N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine?

The InChIKey is OIOSYXGIXVNBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-18(2)32(5)13-14-33-25-8-6-7-23-26(25)27(30-17-29-23)31-21-10-12-24(19(3)15-21)34-22-11-9-20(4)28-16-22/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,30,31).

What are the key properties of N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine?

N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine has a molecular weight of 455.56 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-[2-[methyl(prop-1-en-2-yl)amino]ethoxy]quinazolin-4-amine is sourced from PubChem (CID 143054061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).