1-[3-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone

C25H27N7O — CID 159300631

IUPAC1-[3-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone
SMILESCc1c(C(=O)Cc2ncc3ccc(-c4cnn(C)c4)cc3n2)ccnc1N1CCN(C)CC1
InChIInChI=1S/C25H27N7O/c1-17-21(6-7-26-25(17)32-10-8-30(2)9-11-32)23(33)13-24-27-14-19-5-4-18(12-22(19)29-24)20-15-28-31(3)16-20/h4-7,12,14-16H,8-11,13H2,1-3H3
InChIKeyLBHCKCDBQNRHGF-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.91
Rot. Bonds5

About 1-[3-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone

1-[3-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone (PubChem CID 159300631) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-[3-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone
PubChem CID159300631
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name1-[3-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone
SMILESCc1c(C(=O)Cc2ncc3ccc(-c4cnn(C)c4)cc3n2)ccnc1N1CCN(C)CC1
InChIInChI=1S/C25H27N7O/c1-17-21(6-7-26-25(17)32-10-8-30(2)9-11-32)23(33)13-24-27-14-19-5-4-18(12-22(19)29-24)20-15-28-31(3)16-20/h4-7,12,14-16H,8-11,13H2,1-3H3
InChIKeyLBHCKCDBQNRHGF-UHFFFAOYSA-N
XLogP2.91
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone?
The IUPAC name of 1-[3-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone (CID 159300631) is 1-[3-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone.
What is the SMILES notation for 1-[3-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone?
The canonical SMILES for 1-[3-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone is Cc1c(C(=O)Cc2ncc3ccc(-c4cnn(C)c4)cc3n2)ccnc1N1CCN(C)CC1.
What is the InChIKey of 1-[3-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone?
The InChIKey is LBHCKCDBQNRHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-17-21(6-7-26-25(17)32-10-8-30(2)9-11-32)23(33)13-24-27-14-19-5-4-18(12-22(19)29-24)20-15-28-31(3)16-20/h4-7,12,14-16H,8-11,13H2,1-3H3.
What are the key properties of 1-[3-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone?
1-[3-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone has a molecular weight of 441.54 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]ethanone is sourced from PubChem (CID 159300631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).