tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate

C28H38ClN5O3 — CID 42882271

IUPACtert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)nc2cc(C(C)(C)C)nn12
InChIInChI=1S/C28H38ClN5O3/c1-27(2,3)23-18-24-32-21(19-11-13-20(29)14-12-19)17-22(34(24)33-23)25(35)30-15-9-7-8-10-16-31-26(36)37-28(4,5)6/h11-14,17-18H,7-10,15-16H2,1-6H3,(H,30,35)(H,31,36)
InChIKeyPCRUPLOPAQPJIS-UHFFFAOYSA-N
MW528.10 g/mol
LogP6.16
Rot. Bonds9

About tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate

tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate (PubChem CID 42882271) has the molecular formula C28H38ClN5O3 and a molecular weight of 528.10 g/mol. Its IUPAC name is tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate
PubChem CID42882271
Molecular FormulaC28H38ClN5O3
Molecular Weight528.10 g/mol
Exact Mass527.27
IUPAC Nametert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)nc2cc(C(C)(C)C)nn12
InChIInChI=1S/C28H38ClN5O3/c1-27(2,3)23-18-24-32-21(19-11-13-20(29)14-12-19)17-22(34(24)33-23)25(35)30-15-9-7-8-10-16-31-26(36)37-28(4,5)6/h11-14,17-18H,7-10,15-16H2,1-6H3,(H,30,35)(H,31,36)
InChIKeyPCRUPLOPAQPJIS-UHFFFAOYSA-N
XLogP6.16
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.10
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate (CID 42882271) is tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNC(=O)c1cc(-c2ccc(Cl)cc2)nc2cc(C(C)(C)C)nn12.
What is the InChIKey of tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate?
The InChIKey is PCRUPLOPAQPJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O3/c1-27(2,3)23-18-24-32-21(19-11-13-20(29)14-12-19)17-22(34(24)33-23)25(35)30-15-9-7-8-10-16-31-26(36)37-28(4,5)6/h11-14,17-18H,7-10,15-16H2,1-6H3,(H,30,35)(H,31,36).
What are the key properties of tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate?
tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate has a molecular weight of 528.10 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[2-tert-butyl-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]hexyl]carbamate is sourced from PubChem (CID 42882271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).