tert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate

C26H34FN5O6 — CID 118698910

IUPACtert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCO)CCN(C(=O)OC(C)(C)C)c1ccn2ncc(-c3cc(O)ccc3F)c2n1
InChIInChI=1S/C26H34FN5O6/c1-25(2,3)37-23(35)30(13-14-33)11-12-31(24(36)38-26(4,5)6)21-9-10-32-22(29-21)19(16-28-32)18-15-17(34)7-8-20(18)27/h7-10,15-16,33-34H,11-14H2,1-6H3
InChIKeyPDWUGUQVFPHWPN-UHFFFAOYSA-N
MW531.59 g/mol
LogP4.21
Rot. Bonds7

About tert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate

tert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate (PubChem CID 118698910) has the molecular formula C26H34FN5O6 and a molecular weight of 531.59 g/mol. Its IUPAC name is tert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
PubChem CID118698910
Molecular FormulaC26H34FN5O6
Molecular Weight531.59 g/mol
Exact Mass531.25
IUPAC Nametert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCO)CCN(C(=O)OC(C)(C)C)c1ccn2ncc(-c3cc(O)ccc3F)c2n1
InChIInChI=1S/C26H34FN5O6/c1-25(2,3)37-23(35)30(13-14-33)11-12-31(24(36)38-26(4,5)6)21-9-10-32-22(29-21)19(16-28-32)18-15-17(34)7-8-20(18)27/h7-10,15-16,33-34H,11-14H2,1-6H3
InChIKeyPDWUGUQVFPHWPN-UHFFFAOYSA-N
XLogP4.21
TPSA129.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate (CID 118698910) is tert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)N(CCO)CCN(C(=O)OC(C)(C)C)c1ccn2ncc(-c3cc(O)ccc3F)c2n1.
What is the InChIKey of tert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate?
The InChIKey is PDWUGUQVFPHWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O6/c1-25(2,3)37-23(35)30(13-14-33)11-12-31(24(36)38-26(4,5)6)21-9-10-32-22(29-21)19(16-28-32)18-15-17(34)7-8-20(18)27/h7-10,15-16,33-34H,11-14H2,1-6H3.
What are the key properties of tert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate?
tert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate has a molecular weight of 531.59 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-fluoro-5-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 118698910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).