5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H27ClN6O3 — CID 165107314

IUPAC5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCC(C)(C)CNC(=O)c1cnn2c(NC)cc(Nc3cc(Cl)cc4c3OCCO4)nc12
InChIInChI=1S/C22H27ClN6O3/c1-5-22(2,3)12-25-21(30)14-11-26-29-18(24-4)10-17(28-20(14)29)27-15-8-13(23)9-16-19(15)32-7-6-31-16/h8-11,24H,5-7,12H2,1-4H3,(H,25,30)(H,27,28)
InChIKeyBIFORDGCOZOBAS-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.11
Rot. Bonds7

About 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 165107314) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID165107314
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC Name5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCC(C)(C)CNC(=O)c1cnn2c(NC)cc(Nc3cc(Cl)cc4c3OCCO4)nc12
InChIInChI=1S/C22H27ClN6O3/c1-5-22(2,3)12-25-21(30)14-11-26-29-18(24-4)10-17(28-20(14)29)27-15-8-13(23)9-16-19(15)32-7-6-31-16/h8-11,24H,5-7,12H2,1-4H3,(H,25,30)(H,27,28)
InChIKeyBIFORDGCOZOBAS-UHFFFAOYSA-N
XLogP4.11
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 165107314) is 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCC(C)(C)CNC(=O)c1cnn2c(NC)cc(Nc3cc(Cl)cc4c3OCCO4)nc12.
What is the InChIKey of 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BIFORDGCOZOBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c1-5-22(2,3)12-25-21(30)14-11-26-29-18(24-4)10-17(28-20(14)29)27-15-8-13(23)9-16-19(15)32-7-6-31-16/h8-11,24H,5-7,12H2,1-4H3,(H,25,30)(H,27,28).
What are the key properties of 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(2,2-dimethylbutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 165107314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).