1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C25H27N5O3 — CID 122422261

IUPAC1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2cc3c(N)nc(-c4cccc(C(C)=O)c4)nc3cc2OC)CC1
InChIInChI=1S/C25H27N5O3/c1-4-23(32)30-10-8-18(9-11-30)27-21-13-19-20(14-22(21)33-3)28-25(29-24(19)26)17-7-5-6-16(12-17)15(2)31/h4-7,12-14,18,27H,1,8-11H2,2-3H3,(H2,26,28,29)
InChIKeyKINUWYOMYLTOJG-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.68
Rot. Bonds6

About 1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 122422261) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID122422261
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2cc3c(N)nc(-c4cccc(C(C)=O)c4)nc3cc2OC)CC1
InChIInChI=1S/C25H27N5O3/c1-4-23(32)30-10-8-18(9-11-30)27-21-13-19-20(14-22(21)33-3)28-25(29-24(19)26)17-7-5-6-16(12-17)15(2)31/h4-7,12-14,18,27H,1,8-11H2,2-3H3,(H2,26,28,29)
InChIKeyKINUWYOMYLTOJG-UHFFFAOYSA-N
XLogP3.68
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 122422261) is 1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(N)nc(-c4cccc(C(C)=O)c4)nc3cc2OC)CC1.
What is the InChIKey of 1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is KINUWYOMYLTOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-4-23(32)30-10-8-18(9-11-30)27-21-13-19-20(14-22(21)33-3)28-25(29-24(19)26)17-7-5-6-16(12-17)15(2)31/h4-7,12-14,18,27H,1,8-11H2,2-3H3,(H2,26,28,29).
What are the key properties of 1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 445.52 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3-acetylphenyl)-4-amino-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122422261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).