4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline

C28H28N6 — CID 123842835

IUPAC4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline
SMILESCc1cc(-c2cnn3cc(-c4ccc(N5C(C)CNCC5C)cc4)cnc23)c2ccccc2n1
InChIInChI=1S/C28H28N6/c1-18-12-25(24-6-4-5-7-27(24)32-18)26-16-31-33-17-22(15-30-28(26)33)21-8-10-23(11-9-21)34-19(2)13-29-14-20(34)3/h4-12,15-17,19-20,29H,13-14H2,1-3H3
InChIKeyMQFUFNHTCJRLKW-UHFFFAOYSA-N
MW448.57 g/mol
LogP5.11
Rot. Bonds3

About 4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline

4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline (PubChem CID 123842835) has the molecular formula C28H28N6 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline.

Molecular Properties

Compound Name4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline
PubChem CID123842835
Molecular FormulaC28H28N6
Molecular Weight448.57 g/mol
Exact Mass448.24
IUPAC Name4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline
SMILESCc1cc(-c2cnn3cc(-c4ccc(N5C(C)CNCC5C)cc4)cnc23)c2ccccc2n1
InChIInChI=1S/C28H28N6/c1-18-12-25(24-6-4-5-7-27(24)32-18)26-16-31-33-17-22(15-30-28(26)33)21-8-10-23(11-9-21)34-19(2)13-29-14-20(34)3/h4-12,15-17,19-20,29H,13-14H2,1-3H3
InChIKeyMQFUFNHTCJRLKW-UHFFFAOYSA-N
XLogP5.11
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline?
The IUPAC name of 4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline (CID 123842835) is 4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline.
What is the SMILES notation for 4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline?
The canonical SMILES for 4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline is Cc1cc(-c2cnn3cc(-c4ccc(N5C(C)CNCC5C)cc4)cnc23)c2ccccc2n1.
What is the InChIKey of 4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline?
The InChIKey is MQFUFNHTCJRLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6/c1-18-12-25(24-6-4-5-7-27(24)32-18)26-16-31-33-17-22(15-30-28(26)33)21-8-10-23(11-9-21)34-19(2)13-29-14-20(34)3/h4-12,15-17,19-20,29H,13-14H2,1-3H3.
What are the key properties of 4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline?
4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline has a molecular weight of 448.57 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline is sourced from PubChem (CID 123842835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).