1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one

C26H23ClN6O2 — CID 166538571

IUPAC1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc3ncnc(Nc4cc(Cl)c(Oc5ccccc5)cn4)c3c2)CC1
InChIInChI=1S/C26H23ClN6O2/c1-2-25(34)33-12-10-32(11-13-33)18-8-9-22-20(14-18)26(30-17-29-22)31-24-15-21(27)23(16-28-24)35-19-6-4-3-5-7-19/h2-9,14-17H,1,10-13H2,(H,28,29,30,31)
InChIKeyBNURCVMHNQCPOM-UHFFFAOYSA-N
MW486.96 g/mol
LogP5.05
Rot. Bonds6

About 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166538571) has the molecular formula C26H23ClN6O2 and a molecular weight of 486.96 g/mol. Its IUPAC name is 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166538571
Molecular FormulaC26H23ClN6O2
Molecular Weight486.96 g/mol
Exact Mass486.16
IUPAC Name1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc3ncnc(Nc4cc(Cl)c(Oc5ccccc5)cn4)c3c2)CC1
InChIInChI=1S/C26H23ClN6O2/c1-2-25(34)33-12-10-32(11-13-33)18-8-9-22-20(14-18)26(30-17-29-22)31-24-15-21(27)23(16-28-24)35-19-6-4-3-5-7-19/h2-9,14-17H,1,10-13H2,(H,28,29,30,31)
InChIKeyBNURCVMHNQCPOM-UHFFFAOYSA-N
XLogP5.05
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 55.05
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-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one (CID 166538571) is 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc3ncnc(Nc4cc(Cl)c(Oc5ccccc5)cn4)c3c2)CC1.
What is the InChIKey of 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BNURCVMHNQCPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2/c1-2-25(34)33-12-10-32(11-13-33)18-8-9-22-20(14-18)26(30-17-29-22)31-24-15-21(27)23(16-28-24)35-19-6-4-3-5-7-19/h2-9,14-17H,1,10-13H2,(H,28,29,30,31).
What are the key properties of 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 486.96 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-chloro-5-phenoxy-2-pyridinyl)amino]quinazolin-6-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166538571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).