tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C21H26N6O3 — CID 137450058

IUPACtert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(N)=O)c3n2)c1
InChIInChI=1S/C21H26N6O3/c1-12-7-13(2)9-14(8-12)24-16-10-17(26(6)20(29)30-21(3,4)5)27-19(25-16)15(11-23-27)18(22)28/h7-11H,1-6H3,(H2,22,28)(H,24,25)
InChIKeyLSFQKFGPEJQVQX-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 137450058) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID137450058
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Nametert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(N)=O)c3n2)c1
InChIInChI=1S/C21H26N6O3/c1-12-7-13(2)9-14(8-12)24-16-10-17(26(6)20(29)30-21(3,4)5)27-19(25-16)15(11-23-27)18(22)28/h7-11H,1-6H3,(H2,22,28)(H,24,25)
InChIKeyLSFQKFGPEJQVQX-UHFFFAOYSA-N
XLogP3.56
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[3-carbamoyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137450333
5-[(2-methoxy-3-pyridinyl)amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137449309
ethane;5-[(2-methoxy-3-pyridinyl)amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 142524014
tert-butyl N-[3-(2-methoxyacetyl)-5-[(2-methyl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913768
5-[[6-[[(2R)-2-hydroxypropoxy]methyl]-1-methylbenzotriazol-4-yl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 169191527
tert-butyl N-[5-[(5-chloro-1-ethyl-2-oxo-3-pyridinyl)amino]-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137450596
tert-butyl N-[5-chloro-3-(2-methoxyacetyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913724
tert-butyl N-[3-(cyclobutylcarbamoyl)-5-[(2-cyclopropyloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 142523456
[5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid
CID 176913758
tert-butyl N-[3-[(3-hydroxycyclobutyl)carbamoyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 159923168
methyl 5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 139383864
tert-butyl N-[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137457817

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 137450058) is tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is Cc1cc(C)cc(Nc2cc(N(C)C(=O)OC(C)(C)C)n3ncc(C(N)=O)c3n2)c1.
What is the InChIKey of tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is LSFQKFGPEJQVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-12-7-13(2)9-14(8-12)24-16-10-17(26(6)20(29)30-21(3,4)5)27-19(25-16)15(11-23-27)18(22)28/h7-11H,1-6H3,(H2,22,28)(H,24,25).
What are the key properties of tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 410.48 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-carbamoyl-5-(3,5-dimethylanilino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 137450058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).