tert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

C28H23FN10O4 — CID 140686895

IUPACtert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc4ccnn4c3)nc(Oc3cnc4ccnn4c3)c12
InChIInChI=1S/C28H23FN10O4/c1-28(2,3)43-27(40)37(4)19-10-15(29)9-18-22-24(34-23(18)19)35-26(42-17-12-31-21-6-8-33-39(21)14-17)36-25(22)41-16-11-30-20-5-7-32-38(20)13-16/h5-14H,1-4H3,(H,34,35,36)
InChIKeyHOLGBAXMQZEKHN-UHFFFAOYSA-N
MW582.56 g/mol
LogP5.29
Rot. Bonds5

About tert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

tert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (PubChem CID 140686895) has the molecular formula C28H23FN10O4 and a molecular weight of 582.56 g/mol. Its IUPAC name is tert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
PubChem CID140686895
Molecular FormulaC28H23FN10O4
Molecular Weight582.56 g/mol
Exact Mass582.19
IUPAC Nametert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc4ccnn4c3)nc(Oc3cnc4ccnn4c3)c12
InChIInChI=1S/C28H23FN10O4/c1-28(2,3)43-27(40)37(4)19-10-15(29)9-18-22-24(34-23(18)19)35-26(42-17-12-31-21-6-8-33-39(21)14-17)36-25(22)41-16-11-30-20-5-7-32-38(20)13-16/h5-14H,1-4H3,(H,34,35,36)
InChIKeyHOLGBAXMQZEKHN-UHFFFAOYSA-N
XLogP5.29
TPSA149.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (CID 140686895) is tert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1nc(Oc3cnc4ccnn4c3)nc(Oc3cnc4ccnn4c3)c12.
What is the InChIKey of tert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The InChIKey is HOLGBAXMQZEKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN10O4/c1-28(2,3)43-27(40)37(4)19-10-15(29)9-18-22-24(34-23(18)19)35-26(42-17-12-31-21-6-8-33-39(21)14-17)36-25(22)41-16-11-30-20-5-7-32-38(20)13-16/h5-14H,1-4H3,(H,34,35,36).
What are the key properties of tert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
tert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate has a molecular weight of 582.56 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is sourced from PubChem (CID 140686895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).