tert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate

C37H48N8O6 — CID 90095654

IUPACtert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
SMILESCC(C)NC(=O)COc1cccc(-c2nc(N3CCN(C)CC3)cc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)n2)c1
InChIInChI=1S/C37H48N8O6/c1-24(2)39-32(46)23-49-28-12-10-11-25(20-28)33-40-30(43-17-15-42(9)16-18-43)21-31(41-33)44(34(47)50-36(3,4)5)27-13-14-29-26(19-27)22-38-45(29)35(48)51-37(6,7)8/h10-14,19-22,24H,15-18,23H2,1-9H3,(H,39,46)
InChIKeyXBCVMSUMRHAMIP-UHFFFAOYSA-N
MW700.84 g/mol
LogP6.00
Rot. Bonds8

About tert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate

tert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (PubChem CID 90095654) has the molecular formula C37H48N8O6 and a molecular weight of 700.84 g/mol. Its IUPAC name is tert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
PubChem CID90095654
Molecular FormulaC37H48N8O6
Molecular Weight700.84 g/mol
Exact Mass700.37
IUPAC Nametert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
SMILESCC(C)NC(=O)COc1cccc(-c2nc(N3CCN(C)CC3)cc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)n2)c1
InChIInChI=1S/C37H48N8O6/c1-24(2)39-32(46)23-49-28-12-10-11-25(20-28)33-40-30(43-17-15-42(9)16-18-43)21-31(41-33)44(34(47)50-36(3,4)5)27-13-14-29-26(19-27)22-38-45(29)35(48)51-37(6,7)8/h10-14,19-22,24H,15-18,23H2,1-9H3,(H,39,46)
InChIKeyXBCVMSUMRHAMIP-UHFFFAOYSA-N
XLogP6.00
TPSA144.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (CID 90095654) is tert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is CC(C)NC(=O)COc1cccc(-c2nc(N3CCN(C)CC3)cc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)n2)c1.
What is the InChIKey of tert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?
The InChIKey is XBCVMSUMRHAMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N8O6/c1-24(2)39-32(46)23-49-28-12-10-11-25(20-28)33-40-30(43-17-15-42(9)16-18-43)21-31(41-33)44(34(47)50-36(3,4)5)27-13-14-29-26(19-27)22-38-45(29)35(48)51-37(6,7)8/h10-14,19-22,24H,15-18,23H2,1-9H3,(H,39,46).
What are the key properties of tert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?
tert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate has a molecular weight of 700.84 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[6-(4-methylpiperazin-1-yl)-2-[3-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 90095654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).