2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide

C22H23ClN6O3 — CID 122603636

IUPAC2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide
SMILESCC(=O)N1CCN(c2ccc3ncn(CC(=O)NCc4ccc(Cl)nc4)c(=O)c3c2)CC1
InChIInChI=1S/C22H23ClN6O3/c1-15(30)27-6-8-28(9-7-27)17-3-4-19-18(10-17)22(32)29(14-26-19)13-21(31)25-12-16-2-5-20(23)24-11-16/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,25,31)
InChIKeyRRKWKDPBMXWOLG-UHFFFAOYSA-N
MW454.92 g/mol
LogP1.43
Rot. Bonds5

About 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide

2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide (PubChem CID 122603636) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide
PubChem CID122603636
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide
SMILESCC(=O)N1CCN(c2ccc3ncn(CC(=O)NCc4ccc(Cl)nc4)c(=O)c3c2)CC1
InChIInChI=1S/C22H23ClN6O3/c1-15(30)27-6-8-28(9-7-27)17-3-4-19-18(10-17)22(32)29(14-26-19)13-21(31)25-12-16-2-5-20(23)24-11-16/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,25,31)
InChIKeyRRKWKDPBMXWOLG-UHFFFAOYSA-N
XLogP1.43
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide?
The IUPAC name of 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide (CID 122603636) is 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide.
What is the SMILES notation for 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide?
The canonical SMILES for 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide is CC(=O)N1CCN(c2ccc3ncn(CC(=O)NCc4ccc(Cl)nc4)c(=O)c3c2)CC1.
What is the InChIKey of 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide?
The InChIKey is RRKWKDPBMXWOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c1-15(30)27-6-8-28(9-7-27)17-3-4-19-18(10-17)22(32)29(14-26-19)13-21(31)25-12-16-2-5-20(23)24-11-16/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,25,31).
What are the key properties of 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide?
2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide has a molecular weight of 454.92 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(6-chloro-3-pyridinyl)methyl]acetamide is sourced from PubChem (CID 122603636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).