3-(5-chloro-2-pyridinyl)-2-[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]quinazolin-4-one

C27H23ClN6O — CID 10413008

IUPAC3-(5-chloro-2-pyridinyl)-2-[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccc(-c3nccn3C3CCNCC3)cc2)n1-c1ccc(Cl)cn1
InChIInChI=1S/C27H23ClN6O/c28-20-9-10-24(31-17-20)34-26(32-23-4-2-1-3-22(23)27(34)35)19-7-5-18(6-8-19)25-30-15-16-33(25)21-11-13-29-14-12-21/h1-10,15-17,21,29H,11-14H2
InChIKeyJMNYDUHJUPIRFU-UHFFFAOYSA-N
MW482.98 g/mol
LogP4.89
Rot. Bonds4

About 3-(5-chloro-2-pyridinyl)-2-[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]quinazolin-4-one

3-(5-chloro-2-pyridinyl)-2-[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]quinazolin-4-one (PubChem CID 10413008) has the molecular formula C27H23ClN6O and a molecular weight of 482.98 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-2-[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-2-[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]quinazolin-4-one
PubChem CID10413008
Molecular FormulaC27H23ClN6O
Molecular Weight482.98 g/mol
Exact Mass482.16
IUPAC Name3-(5-chloro-2-pyridinyl)-2-[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccc(-c3nccn3C3CCNCC3)cc2)n1-c1ccc(Cl)cn1
InChIInChI=1S/C27H23ClN6O/c28-20-9-10-24(31-17-20)34-26(32-23-4-2-1-3-22(23)27(34)35)19-7-5-18(6-8-19)25-30-15-16-33(25)21-11-13-29-14-12-21/h1-10,15-17,21,29H,11-14H2
InChIKeyJMNYDUHJUPIRFU-UHFFFAOYSA-N
XLogP4.89
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-2-[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-2-[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]quinazolin-4-one (CID 10413008) is 3-(5-chloro-2-pyridinyl)-2-[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-2-[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-2-[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]quinazolin-4-one is O=c1c2ccccc2nc(-c2ccc(-c3nccn3C3CCNCC3)cc2)n1-c1ccc(Cl)cn1.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-2-[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]quinazolin-4-one?
The InChIKey is JMNYDUHJUPIRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O/c28-20-9-10-24(31-17-20)34-26(32-23-4-2-1-3-22(23)27(34)35)19-7-5-18(6-8-19)25-30-15-16-33(25)21-11-13-29-14-12-21/h1-10,15-17,21,29H,11-14H2.
What are the key properties of 3-(5-chloro-2-pyridinyl)-2-[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]quinazolin-4-one?
3-(5-chloro-2-pyridinyl)-2-[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]quinazolin-4-one has a molecular weight of 482.98 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-2-[4-(1-piperidin-4-ylimidazol-2-yl)phenyl]quinazolin-4-one is sourced from PubChem (CID 10413008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).