2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline

C28H21N5O — CID 11662225

IUPAC2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline
SMILESCc1cc2ncc(-c3ccncc3)c(-c3ccc(OCc4ccc5ccccc5n4)cc3)n2n1
InChIInChI=1S/C28H21N5O/c1-19-16-27-30-17-25(20-12-14-29-15-13-20)28(33(27)32-19)22-7-10-24(11-8-22)34-18-23-9-6-21-4-2-3-5-26(21)31-23/h2-17H,18H2,1H3
InChIKeyOJSGMQVIVWBQLU-UHFFFAOYSA-N
MW443.51 g/mol
LogP5.89
Rot. Bonds5

About 2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline

2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline (PubChem CID 11662225) has the molecular formula C28H21N5O and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline
PubChem CID11662225
Molecular FormulaC28H21N5O
Molecular Weight443.51 g/mol
Exact Mass443.17
IUPAC Name2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline
SMILESCc1cc2ncc(-c3ccncc3)c(-c3ccc(OCc4ccc5ccccc5n4)cc3)n2n1
InChIInChI=1S/C28H21N5O/c1-19-16-27-30-17-25(20-12-14-29-15-13-20)28(33(27)32-19)22-7-10-24(11-8-22)34-18-23-9-6-21-4-2-3-5-26(21)31-23/h2-17H,18H2,1H3
InChIKeyOJSGMQVIVWBQLU-UHFFFAOYSA-N
XLogP5.89
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline (CID 11662225) is 2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline is Cc1cc2ncc(-c3ccncc3)c(-c3ccc(OCc4ccc5ccccc5n4)cc3)n2n1.
What is the InChIKey of 2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline?
The InChIKey is OJSGMQVIVWBQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O/c1-19-16-27-30-17-25(20-12-14-29-15-13-20)28(33(27)32-19)22-7-10-24(11-8-22)34-18-23-9-6-21-4-2-3-5-26(21)31-23/h2-17H,18H2,1H3.
What are the key properties of 2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline?
2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline has a molecular weight of 443.51 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methyl-6-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 11662225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).