1-[4-[7-(6-amino-3-cyclopropyl-2-pyridinyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C24H26N6O2 — CID 146625171

IUPAC1-[4-[7-(6-amino-3-cyclopropyl-2-pyridinyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C4CC4)c(OC)cc23)CC1
InChIInChI=1S/C24H26N6O2/c1-3-22(31)29-8-10-30(11-9-29)24-17-13-20(32-2)18(12-19(17)26-14-27-24)23-16(15-4-5-15)6-7-21(25)28-23/h3,6-7,12-15H,1,4-5,8-11H2,2H3,(H2,25,28)
InChIKeyXAZAXXDMGYPXOO-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.99
Rot. Bonds5

About 1-[4-[7-(6-amino-3-cyclopropyl-2-pyridinyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(6-amino-3-cyclopropyl-2-pyridinyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146625171) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[4-[7-(6-amino-3-cyclopropyl-2-pyridinyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(6-amino-3-cyclopropyl-2-pyridinyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146625171
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name1-[4-[7-(6-amino-3-cyclopropyl-2-pyridinyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C4CC4)c(OC)cc23)CC1
InChIInChI=1S/C24H26N6O2/c1-3-22(31)29-8-10-30(11-9-29)24-17-13-20(32-2)18(12-19(17)26-14-27-24)23-16(15-4-5-15)6-7-21(25)28-23/h3,6-7,12-15H,1,4-5,8-11H2,2H3,(H2,25,28)
InChIKeyXAZAXXDMGYPXOO-UHFFFAOYSA-N
XLogP2.99
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
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-[7-(6-amino-3-cyclopropyl-2-pyridinyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(6-amino-3-cyclopropyl-2-pyridinyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146625171) is 1-[4-[7-(6-amino-3-cyclopropyl-2-pyridinyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(6-amino-3-cyclopropyl-2-pyridinyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(6-amino-3-cyclopropyl-2-pyridinyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C4CC4)c(OC)cc23)CC1.
What is the InChIKey of 1-[4-[7-(6-amino-3-cyclopropyl-2-pyridinyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XAZAXXDMGYPXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-3-22(31)29-8-10-30(11-9-29)24-17-13-20(32-2)18(12-19(17)26-14-27-24)23-16(15-4-5-15)6-7-21(25)28-23/h3,6-7,12-15H,1,4-5,8-11H2,2H3,(H2,25,28).
What are the key properties of 1-[4-[7-(6-amino-3-cyclopropyl-2-pyridinyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(6-amino-3-cyclopropyl-2-pyridinyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 430.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(6-amino-3-cyclopropyl-2-pyridinyl)-6-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146625171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).