2-tert-butyl-3-chloro-5-[2-(5-chloropyrazolo[1,5-a]pyrimidin-2-yl)-2-methylpropyl]pyrazolo[1,5-a]pyrimidine

C20H22Cl2N6 — CID 155050627

IUPAC2-tert-butyl-3-chloro-5-[2-(5-chloropyrazolo[1,5-a]pyrimidin-2-yl)-2-methylpropyl]pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1nn2ccc(CC(C)(C)c3cc4nc(Cl)ccn4n3)nc2c1Cl
InChIInChI=1S/C20H22Cl2N6/c1-19(2,3)17-16(22)18-23-12(6-8-28(18)26-17)11-20(4,5)13-10-15-24-14(21)7-9-27(15)25-13/h6-10H,11H2,1-5H3
InChIKeyUHSGTXMMPGBNKF-UHFFFAOYSA-N
MW417.34 g/mol
LogP4.90
Rot. Bonds3

About 2-tert-butyl-3-chloro-5-[2-(5-chloropyrazolo[1,5-a]pyrimidin-2-yl)-2-methylpropyl]pyrazolo[1,5-a]pyrimidine

2-tert-butyl-3-chloro-5-[2-(5-chloropyrazolo[1,5-a]pyrimidin-2-yl)-2-methylpropyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 155050627) has the molecular formula C20H22Cl2N6 and a molecular weight of 417.34 g/mol. Its IUPAC name is 2-tert-butyl-3-chloro-5-[2-(5-chloropyrazolo[1,5-a]pyrimidin-2-yl)-2-methylpropyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-3-chloro-5-[2-(5-chloropyrazolo[1,5-a]pyrimidin-2-yl)-2-methylpropyl]pyrazolo[1,5-a]pyrimidine
PubChem CID155050627
Molecular FormulaC20H22Cl2N6
Molecular Weight417.34 g/mol
Exact Mass416.13
IUPAC Name2-tert-butyl-3-chloro-5-[2-(5-chloropyrazolo[1,5-a]pyrimidin-2-yl)-2-methylpropyl]pyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1nn2ccc(CC(C)(C)c3cc4nc(Cl)ccn4n3)nc2c1Cl
InChIInChI=1S/C20H22Cl2N6/c1-19(2,3)17-16(22)18-23-12(6-8-28(18)26-17)11-20(4,5)13-10-15-24-14(21)7-9-27(15)25-13/h6-10H,11H2,1-5H3
InChIKeyUHSGTXMMPGBNKF-UHFFFAOYSA-N
XLogP4.90
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-chloro-5-[2-(5-chloropyrazolo[1,5-a]pyrimidin-2-yl)-2-methylpropyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-tert-butyl-3-chloro-5-[2-(5-chloropyrazolo[1,5-a]pyrimidin-2-yl)-2-methylpropyl]pyrazolo[1,5-a]pyrimidine (CID 155050627) is 2-tert-butyl-3-chloro-5-[2-(5-chloropyrazolo[1,5-a]pyrimidin-2-yl)-2-methylpropyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-tert-butyl-3-chloro-5-[2-(5-chloropyrazolo[1,5-a]pyrimidin-2-yl)-2-methylpropyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-tert-butyl-3-chloro-5-[2-(5-chloropyrazolo[1,5-a]pyrimidin-2-yl)-2-methylpropyl]pyrazolo[1,5-a]pyrimidine is CC(C)(C)c1nn2ccc(CC(C)(C)c3cc4nc(Cl)ccn4n3)nc2c1Cl.
What is the InChIKey of 2-tert-butyl-3-chloro-5-[2-(5-chloropyrazolo[1,5-a]pyrimidin-2-yl)-2-methylpropyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is UHSGTXMMPGBNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N6/c1-19(2,3)17-16(22)18-23-12(6-8-28(18)26-17)11-20(4,5)13-10-15-24-14(21)7-9-27(15)25-13/h6-10H,11H2,1-5H3.
What are the key properties of 2-tert-butyl-3-chloro-5-[2-(5-chloropyrazolo[1,5-a]pyrimidin-2-yl)-2-methylpropyl]pyrazolo[1,5-a]pyrimidine?
2-tert-butyl-3-chloro-5-[2-(5-chloropyrazolo[1,5-a]pyrimidin-2-yl)-2-methylpropyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 417.34 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-chloro-5-[2-(5-chloropyrazolo[1,5-a]pyrimidin-2-yl)-2-methylpropyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 155050627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).