6-[5-chloro-3-(cyclohexen-1-yl)-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]quinoline

C28H23ClN4O — CID 134307169

IUPAC6-[5-chloro-3-(cyclohexen-1-yl)-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]quinoline
SMILESCOc1c(-c2ccc3ncccc3c2)c(Cl)nc2c(C3=CCCCC3)c(-c3ccccc3)nn12
InChIInChI=1S/C28H23ClN4O/c1-34-28-24(21-14-15-22-20(17-21)13-8-16-30-22)26(29)31-27-23(18-9-4-2-5-10-18)25(32-33(27)28)19-11-6-3-7-12-19/h3,6-9,11-17H,2,4-5,10H2,1H3
InChIKeyAMFHPMBNOZUJNN-UHFFFAOYSA-N
MW466.97 g/mol
LogP7.23
Rot. Bonds4

About 6-[5-chloro-3-(cyclohexen-1-yl)-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]quinoline

6-[5-chloro-3-(cyclohexen-1-yl)-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]quinoline (PubChem CID 134307169) has the molecular formula C28H23ClN4O and a molecular weight of 466.97 g/mol. Its IUPAC name is 6-[5-chloro-3-(cyclohexen-1-yl)-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]quinoline.

Molecular Properties

Compound Name6-[5-chloro-3-(cyclohexen-1-yl)-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]quinoline
PubChem CID134307169
Molecular FormulaC28H23ClN4O
Molecular Weight466.97 g/mol
Exact Mass466.16
IUPAC Name6-[5-chloro-3-(cyclohexen-1-yl)-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]quinoline
SMILESCOc1c(-c2ccc3ncccc3c2)c(Cl)nc2c(C3=CCCCC3)c(-c3ccccc3)nn12
InChIInChI=1S/C28H23ClN4O/c1-34-28-24(21-14-15-22-20(17-21)13-8-16-30-22)26(29)31-27-23(18-9-4-2-5-10-18)25(32-33(27)28)19-11-6-3-7-12-19/h3,6-9,11-17H,2,4-5,10H2,1H3
InChIKeyAMFHPMBNOZUJNN-UHFFFAOYSA-N
XLogP7.23
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-3-(cyclohexen-1-yl)-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]quinoline?
The IUPAC name of 6-[5-chloro-3-(cyclohexen-1-yl)-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]quinoline (CID 134307169) is 6-[5-chloro-3-(cyclohexen-1-yl)-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]quinoline.
What is the SMILES notation for 6-[5-chloro-3-(cyclohexen-1-yl)-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]quinoline?
The canonical SMILES for 6-[5-chloro-3-(cyclohexen-1-yl)-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]quinoline is COc1c(-c2ccc3ncccc3c2)c(Cl)nc2c(C3=CCCCC3)c(-c3ccccc3)nn12.
What is the InChIKey of 6-[5-chloro-3-(cyclohexen-1-yl)-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]quinoline?
The InChIKey is AMFHPMBNOZUJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O/c1-34-28-24(21-14-15-22-20(17-21)13-8-16-30-22)26(29)31-27-23(18-9-4-2-5-10-18)25(32-33(27)28)19-11-6-3-7-12-19/h3,6-9,11-17H,2,4-5,10H2,1H3.
What are the key properties of 6-[5-chloro-3-(cyclohexen-1-yl)-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]quinoline?
6-[5-chloro-3-(cyclohexen-1-yl)-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]quinoline has a molecular weight of 466.97 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-3-(cyclohexen-1-yl)-7-methoxy-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]quinoline is sourced from PubChem (CID 134307169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).