6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine

C29H31N5O — CID 89024681

About 6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine

6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine (PubChem CID 89024681) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is 6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine
• PubChem CID: 89024681
• Molecular Formula: C29H31N5O
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.25
• IUPAC Name: 6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine
• SMILES: C=C(COC)NC/C=C/c1ccc2ncnc(Nc3ccc(Cc4ccc(C)nc4)c(C)c3)c2c1
• InChI: InChI=1S/C29H31N5O/c1-20-14-26(11-10-25(20)15-24-8-7-21(2)31-17-24)34-29-27-16-23(9-12-28(27)32-19-33-29)6-5-13-30-22(3)18-35-4/h5-12,14,16-17,19,30H,3,13,15,18H2,1-2,4H3,(H,32,33,34)/b6-5+
• InChIKey: KQUWJQNBNHGPTN-AATRIKPKSA-N
• XLogP: 5.74
• TPSA: 71.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine?

The IUPAC name of 6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine (CID 89024681) is 6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine.

What is the SMILES notation for 6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine?

The canonical SMILES for 6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine is C=C(COC)NC/C=C/c1ccc2ncnc(Nc3ccc(Cc4ccc(C)nc4)c(C)c3)c2c1.

What is the InChIKey of 6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine?

The InChIKey is KQUWJQNBNHGPTN-AATRIKPKSA-N. The full InChI is InChI=1S/C29H31N5O/c1-20-14-26(11-10-25(20)15-24-8-7-21(2)31-17-24)34-29-27-16-23(9-12-28(27)32-19-33-29)6-5-13-30-22(3)18-35-4/h5-12,14,16-17,19,30H,3,13,15,18H2,1-2,4H3,(H,32,33,34)/b6-5+.

What are the key properties of 6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine?

6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine has a molecular weight of 465.60 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine is sourced from PubChem (CID 89024681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).