tert-butyl N-[4-[7-[(2-methyl-1,3-benzothiazol-5-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]carbamate

C29H36N8O2S — CID 118132023

IUPACtert-butyl N-[4-[7-[(2-methyl-1,3-benzothiazol-5-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]carbamate
SMILESCCC(CCCNC(=O)OC(C)(C)C)c1cc(Nc2ccc3sc(C)nc3c2)n2ncc(-c3cnn(C)c3)c2n1
InChIInChI=1S/C29H36N8O2S/c1-7-19(9-8-12-30-28(38)39-29(3,4)5)23-14-26(34-21-10-11-25-24(13-21)33-18(2)40-25)37-27(35-23)22(16-32-37)20-15-31-36(6)17-20/h10-11,13-17,19,34H,7-9,12H2,1-6H3,(H,30,38)
InChIKeyJAHSXFKAPDFTOU-UHFFFAOYSA-N
MW560.73 g/mol
LogP6.59
Rot. Bonds9

About tert-butyl N-[4-[7-[(2-methyl-1,3-benzothiazol-5-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]carbamate

tert-butyl N-[4-[7-[(2-methyl-1,3-benzothiazol-5-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]carbamate (PubChem CID 118132023) has the molecular formula C29H36N8O2S and a molecular weight of 560.73 g/mol. Its IUPAC name is tert-butyl N-[4-[7-[(2-methyl-1,3-benzothiazol-5-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[7-[(2-methyl-1,3-benzothiazol-5-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]carbamate
PubChem CID118132023
Molecular FormulaC29H36N8O2S
Molecular Weight560.73 g/mol
Exact Mass560.27
IUPAC Nametert-butyl N-[4-[7-[(2-methyl-1,3-benzothiazol-5-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]carbamate
SMILESCCC(CCCNC(=O)OC(C)(C)C)c1cc(Nc2ccc3sc(C)nc3c2)n2ncc(-c3cnn(C)c3)c2n1
InChIInChI=1S/C29H36N8O2S/c1-7-19(9-8-12-30-28(38)39-29(3,4)5)23-14-26(34-21-10-11-25-24(13-21)33-18(2)40-25)37-27(35-23)22(16-32-37)20-15-31-36(6)17-20/h10-11,13-17,19,34H,7-9,12H2,1-6H3,(H,30,38)
InChIKeyJAHSXFKAPDFTOU-UHFFFAOYSA-N
XLogP6.59
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[4-[7-[(2-methyl-1,3-benzothiazol-5-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[7-[(2-methyl-1,3-benzothiazol-5-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]carbamate (CID 118132023) is tert-butyl N-[4-[7-[(2-methyl-1,3-benzothiazol-5-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[7-[(2-methyl-1,3-benzothiazol-5-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[7-[(2-methyl-1,3-benzothiazol-5-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]carbamate is CCC(CCCNC(=O)OC(C)(C)C)c1cc(Nc2ccc3sc(C)nc3c2)n2ncc(-c3cnn(C)c3)c2n1.
What is the InChIKey of tert-butyl N-[4-[7-[(2-methyl-1,3-benzothiazol-5-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]carbamate?
The InChIKey is JAHSXFKAPDFTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2S/c1-7-19(9-8-12-30-28(38)39-29(3,4)5)23-14-26(34-21-10-11-25-24(13-21)33-18(2)40-25)37-27(35-23)22(16-32-37)20-15-31-36(6)17-20/h10-11,13-17,19,34H,7-9,12H2,1-6H3,(H,30,38).
What are the key properties of tert-butyl N-[4-[7-[(2-methyl-1,3-benzothiazol-5-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]carbamate?
tert-butyl N-[4-[7-[(2-methyl-1,3-benzothiazol-5-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]carbamate has a molecular weight of 560.73 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[7-[(2-methyl-1,3-benzothiazol-5-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]hexyl]carbamate is sourced from PubChem (CID 118132023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).