2-chloro-6-[4-[1-methyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

C25H23ClN8O — CID 135355038

IUPAC2-chloro-6-[4-[1-methyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCN1CCN(c2ncc(-c3cc(=O)n(C)cc3-c3cnn(-c4cccc(Cl)c4C#N)c3)cn2)CC1
InChIInChI=1S/C25H23ClN8O/c1-31-6-8-33(9-7-31)25-28-12-17(13-29-25)19-10-24(35)32(2)16-21(19)18-14-30-34(15-18)23-5-3-4-22(26)20(23)11-27/h3-5,10,12-16H,6-9H2,1-2H3
InChIKeyNBQPWOJODLVTFL-UHFFFAOYSA-N
MW486.97 g/mol
LogP2.97
Rot. Bonds4

About 2-chloro-6-[4-[1-methyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-chloro-6-[4-[1-methyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355038) has the molecular formula C25H23ClN8O and a molecular weight of 486.97 g/mol. Its IUPAC name is 2-chloro-6-[4-[1-methyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[1-methyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355038
Molecular FormulaC25H23ClN8O
Molecular Weight486.97 g/mol
Exact Mass486.17
IUPAC Name2-chloro-6-[4-[1-methyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCN1CCN(c2ncc(-c3cc(=O)n(C)cc3-c3cnn(-c4cccc(Cl)c4C#N)c3)cn2)CC1
InChIInChI=1S/C25H23ClN8O/c1-31-6-8-33(9-7-31)25-28-12-17(13-29-25)19-10-24(35)32(2)16-21(19)18-14-30-34(15-18)23-5-3-4-22(26)20(23)11-27/h3-5,10,12-16H,6-9H2,1-2H3
InChIKeyNBQPWOJODLVTFL-UHFFFAOYSA-N
XLogP2.97
TPSA95.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.97
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[1-methyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[1-methyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355038) is 2-chloro-6-[4-[1-methyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[1-methyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[1-methyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is CN1CCN(c2ncc(-c3cc(=O)n(C)cc3-c3cnn(-c4cccc(Cl)c4C#N)c3)cn2)CC1.
What is the InChIKey of 2-chloro-6-[4-[1-methyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is NBQPWOJODLVTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN8O/c1-31-6-8-33(9-7-31)25-28-12-17(13-29-25)19-10-24(35)32(2)16-21(19)18-14-30-34(15-18)23-5-3-4-22(26)20(23)11-27/h3-5,10,12-16H,6-9H2,1-2H3.
What are the key properties of 2-chloro-6-[4-[1-methyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-chloro-6-[4-[1-methyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 486.97 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[1-methyl-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).