2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide

C27H28N6O2 — CID 42877443

IUPAC2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)N(CCC#N)Cc3cccnc3)n3nc(C(C)(C)C)cc3n2)c1
InChIInChI=1S/C27H28N6O2/c1-27(2,3)24-16-25-30-22(20-9-5-10-21(14-20)35-4)15-23(33(25)31-24)26(34)32(13-7-11-28)18-19-8-6-12-29-17-19/h5-6,8-10,12,14-17H,7,13,18H2,1-4H3
InChIKeySPRCYOLGCJGWLL-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.65
Rot. Bonds7

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

2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 42877443) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID42877443
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)N(CCC#N)Cc3cccnc3)n3nc(C(C)(C)C)cc3n2)c1
InChIInChI=1S/C27H28N6O2/c1-27(2,3)24-16-25-30-22(20-9-5-10-21(14-20)35-4)15-23(33(25)31-24)26(34)32(13-7-11-28)18-19-8-6-12-29-17-19/h5-6,8-10,12,14-17H,7,13,18H2,1-4H3
InChIKeySPRCYOLGCJGWLL-UHFFFAOYSA-N
XLogP4.65
TPSA96.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-tert-butyl-N-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 46079990
N-(2-cyanoethyl)-5-(2-methoxyphenyl)-2-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 46170549
N-benzyl-2-tert-butyl-5-(4-methoxyphenyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 46079932
N-(2-cyanoethyl)-3-(4-methoxyphenyl)-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 3339948
N-(2-cyanoethyl)-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 42755412
N-(2-cyanoethyl)-1-(4-methylphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 3663326
N-(2-cyanoethyl)-1-(2,4-dimethylphenyl)-3-(3,4-dimethylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 5239441
2-tert-butyl-5-(3-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 46079994
2-tert-butyl-5-(3-methoxyphenyl)-N-pentylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 46080003
N-(2-cyanoethyl)-2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
CID 78800017
(4-benzylpiperazin-1-yl)-[2-tert-butyl-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanone
CID 46079983
2-tert-butyl-N,N-diethyl-5-phenylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 42877392

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of 2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 42877443) is 2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for 2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide is COc1cccc(-c2cc(C(=O)N(CCC#N)Cc3cccnc3)n3nc(C(C)(C)C)cc3n2)c1.
What is the InChIKey of 2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is SPRCYOLGCJGWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-27(2,3)24-16-25-30-22(20-9-5-10-21(14-20)35-4)15-23(33(25)31-24)26(34)32(13-7-11-28)18-19-8-6-12-29-17-19/h5-6,8-10,12,14-17H,7,13,18H2,1-4H3.
What are the key properties of 2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide?
2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(2-cyanoethyl)-5-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 42877443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).