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

IUPAC6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine
SMILESC=C(COC)NC/C=C/c1ccc2ncnc(Nc3ccc(Cc4ccc(C)nc4)c(C)c3)c2c1
InChIInChI=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+
InChIKeyKQUWJQNBNHGPTN-AATRIKPKSA-N
MW465.60 g/mol
LogP5.74
Rot. Bonds10

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 Name6-[(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 CID89024681
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC Name6-[(E)-3-(3-methoxyprop-1-en-2-ylamino)prop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)methyl]phenyl]quinazolin-4-amine
SMILESC=C(COC)NC/C=C/c1ccc2ncnc(Nc3ccc(Cc4ccc(C)nc4)c(C)c3)c2c1
InChIInChI=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+
InChIKeyKQUWJQNBNHGPTN-AATRIKPKSA-N
XLogP5.74
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).