2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

C24H29N5O3 — CID 46079587

IUPAC2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)NC2CCCCNC2=O)nc2cc(C(C)(C)C)nn12
InChIInChI=1S/C24H29N5O3/c1-24(2,3)20-14-21-26-17(23(31)27-16-10-7-8-12-25-22(16)30)13-18(29(21)28-20)15-9-5-6-11-19(15)32-4/h5-6,9,11,13-14,16H,7-8,10,12H2,1-4H3,(H,25,30)(H,27,31)
InChIKeyGCUAFNARGWMSHO-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.10
Rot. Bonds4

About 2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 46079587) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID46079587
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)NC2CCCCNC2=O)nc2cc(C(C)(C)C)nn12
InChIInChI=1S/C24H29N5O3/c1-24(2,3)20-14-21-26-17(23(31)27-16-10-7-8-12-25-22(16)30)13-18(29(21)28-20)15-9-5-6-11-19(15)32-4/h5-6,9,11,13-14,16H,7-8,10,12H2,1-4H3,(H,25,30)(H,27,31)
InChIKeyGCUAFNARGWMSHO-UHFFFAOYSA-N
XLogP3.10
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of 2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 46079587) is 2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for 2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is COc1ccccc1-c1cc(C(=O)NC2CCCCNC2=O)nc2cc(C(C)(C)C)nn12.
What is the InChIKey of 2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is GCUAFNARGWMSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-24(2,3)20-14-21-26-17(23(31)27-16-10-7-8-12-25-22(16)30)13-18(29(21)28-20)15-9-5-6-11-19(15)32-4/h5-6,9,11,13-14,16H,7-8,10,12H2,1-4H3,(H,25,30)(H,27,31).
What are the key properties of 2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?
2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(2-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 46079587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).