tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

C33H38FN9O5 — CID 90066557

IUPACtert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-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(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C33H38FN9O5/c1-32(2,3)47-30(44)37-22-13-19-10-17(22)15-42(19)28-25-21-11-18(34)12-23(41(7)31(45)48-33(4,5)6)26(21)38-27(25)39-29(40-28)46-20-14-35-24-8-9-36-43(24)16-20/h8-9,11-12,14,16-17,19,22H,10,13,15H2,1-7H3,(H,37,44)(H,38,39,40)/t17-,19-,22-/m1/s1
InChIKeyYNAXQURNJHVSBP-SFGWALBWSA-N
MW659.72 g/mol
LogP5.95
Rot. Bonds5

About tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (PubChem CID 90066557) has the molecular formula C33H38FN9O5 and a molecular weight of 659.72 g/mol. Its IUPAC name is tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-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-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
PubChem CID90066557
Molecular FormulaC33H38FN9O5
Molecular Weight659.72 g/mol
Exact Mass659.30
IUPAC Nametert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-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(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c12
InChIInChI=1S/C33H38FN9O5/c1-32(2,3)47-30(44)37-22-13-19-10-17(22)15-42(19)28-25-21-11-18(34)12-23(41(7)31(45)48-33(4,5)6)26(21)38-27(25)39-29(40-28)46-20-14-35-24-8-9-36-43(24)16-20/h8-9,11-12,14,16-17,19,22H,10,13,15H2,1-7H3,(H,37,44)(H,38,39,40)/t17-,19-,22-/m1/s1
InChIKeyYNAXQURNJHVSBP-SFGWALBWSA-N
XLogP5.95
TPSA152.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.72
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-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-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (CID 90066557) is tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-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-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-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-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-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(N3C[C@H]4C[C@@H]3C[C@H]4NC(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The InChIKey is YNAXQURNJHVSBP-SFGWALBWSA-N. The full InChI is InChI=1S/C33H38FN9O5/c1-32(2,3)47-30(44)37-22-13-19-10-17(22)15-42(19)28-25-21-11-18(34)12-23(41(7)31(45)48-33(4,5)6)26(21)38-27(25)39-29(40-28)46-20-14-35-24-8-9-36-43(24)16-20/h8-9,11-12,14,16-17,19,22H,10,13,15H2,1-7H3,(H,37,44)(H,38,39,40)/t17-,19-,22-/m1/s1.
What are the key properties of tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate has a molecular weight of 659.72 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-fluoro-4-[(1R,4R,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-pyrazolo[1,5-a]pyrimidin-6-yloxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is sourced from PubChem (CID 90066557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).