1-[4-[6-chloro-7-(3-methyl-2-pyridinyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C21H20ClN5O — CID 146625242

IUPAC1-[4-[6-chloro-7-(3-methyl-2-pyridinyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4ncccc4C)c(Cl)cc23)CC1
InChIInChI=1S/C21H20ClN5O/c1-3-19(28)26-7-9-27(10-8-26)21-16-11-17(22)15(12-18(16)24-13-25-21)20-14(2)5-4-6-23-20/h3-6,11-13H,1,7-10H2,2H3
InChIKeyQVAMYTMPODZWAC-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.49
Rot. Bonds3

About 1-[4-[6-chloro-7-(3-methyl-2-pyridinyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-(3-methyl-2-pyridinyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146625242) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(3-methyl-2-pyridinyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-(3-methyl-2-pyridinyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146625242
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name1-[4-[6-chloro-7-(3-methyl-2-pyridinyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4ncccc4C)c(Cl)cc23)CC1
InChIInChI=1S/C21H20ClN5O/c1-3-19(28)26-7-9-27(10-8-26)21-16-11-17(22)15(12-18(16)24-13-25-21)20-14(2)5-4-6-23-20/h3-6,11-13H,1,7-10H2,2H3
InChIKeyQVAMYTMPODZWAC-UHFFFAOYSA-N
XLogP3.49
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[6-chloro-7-(3-methyl-2-pyridinyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-(3-methyl-2-pyridinyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146625242) is 1-[4-[6-chloro-7-(3-methyl-2-pyridinyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-(3-methyl-2-pyridinyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-(3-methyl-2-pyridinyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4ncccc4C)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-(3-methyl-2-pyridinyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is QVAMYTMPODZWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-3-19(28)26-7-9-27(10-8-26)21-16-11-17(22)15(12-18(16)24-13-25-21)20-14(2)5-4-6-23-20/h3-6,11-13H,1,7-10H2,2H3.
What are the key properties of 1-[4-[6-chloro-7-(3-methyl-2-pyridinyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-(3-methyl-2-pyridinyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 393.88 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-(3-methyl-2-pyridinyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146625242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).