(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(5-methylfuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C22H19ClN4O2 — CID 66875345

IUPAC(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(5-methylfuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1ccc(-c2ccc3c(c2)C(C)N(C(=O)c2cc4ncc(Cl)cn4n2)CC3)o1
InChIInChI=1S/C22H19ClN4O2/c1-13-3-6-20(29-13)16-5-4-15-7-8-26(14(2)18(15)9-16)22(28)19-10-21-24-11-17(23)12-27(21)25-19/h3-6,9-12,14H,7-8H2,1-2H3
InChIKeyJLPXERQUWSPWDC-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.71
Rot. Bonds2

About (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(5-methylfuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(5-methylfuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 66875345) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(5-methylfuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(5-methylfuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID66875345
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(5-methylfuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1ccc(-c2ccc3c(c2)C(C)N(C(=O)c2cc4ncc(Cl)cn4n2)CC3)o1
InChIInChI=1S/C22H19ClN4O2/c1-13-3-6-20(29-13)16-5-4-15-7-8-26(14(2)18(15)9-16)22(28)19-10-21-24-11-17(23)12-27(21)25-19/h3-6,9-12,14H,7-8H2,1-2H3
InChIKeyJLPXERQUWSPWDC-UHFFFAOYSA-N
XLogP4.71
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(5-methylfuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(5-methylfuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 66875345) is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(5-methylfuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(5-methylfuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(5-methylfuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1ccc(-c2ccc3c(c2)C(C)N(C(=O)c2cc4ncc(Cl)cn4n2)CC3)o1.
What is the InChIKey of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(5-methylfuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is JLPXERQUWSPWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-13-3-6-20(29-13)16-5-4-15-7-8-26(14(2)18(15)9-16)22(28)19-10-21-24-11-17(23)12-27(21)25-19/h3-6,9-12,14H,7-8H2,1-2H3.
What are the key properties of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(5-methylfuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(5-methylfuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 406.87 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[1-methyl-7-(5-methylfuran-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 66875345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).