tert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane

C41H62N8O6 — CID 144936803

IUPACtert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane
SMILESCC.CC(C)(C)OC(=O)CN1CCN(Cc2cccc(Nc3cc(-c4cnc(CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc4)ccn3)c2)CC1
InChIInChI=1S/C39H56N8O6.C2H6/c1-37(2,3)51-34(48)27-46-19-17-45(18-20-46)25-28-11-10-12-31(21-28)44-32-22-29(13-14-40-32)30-23-42-33(43-24-30)26-47(36(50)53-39(7,8)9)16-15-41-35(49)52-38(4,5)6;1-2/h10-14,21-24H,15-20,25-27H2,1-9H3,(H,40,44)(H,41,49);1-2H3
InChIKeyQAMASIOKIHKBKD-UHFFFAOYSA-N
MW763.00 g/mol
LogP7.03
Rot. Bonds12

About tert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane

tert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane (PubChem CID 144936803) has the molecular formula C41H62N8O6 and a molecular weight of 763.00 g/mol. Its IUPAC name is tert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane
PubChem CID144936803
Molecular FormulaC41H62N8O6
Molecular Weight763.00 g/mol
Exact Mass762.48
IUPAC Nametert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane
SMILESCC.CC(C)(C)OC(=O)CN1CCN(Cc2cccc(Nc3cc(-c4cnc(CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc4)ccn3)c2)CC1
InChIInChI=1S/C39H56N8O6.C2H6/c1-37(2,3)51-34(48)27-46-19-17-45(18-20-46)25-28-11-10-12-31(21-28)44-32-22-29(13-14-40-32)30-23-42-33(43-24-30)26-47(36(50)53-39(7,8)9)16-15-41-35(49)52-38(4,5)6;1-2/h10-14,21-24H,15-20,25-27H2,1-9H3,(H,40,44)(H,41,49);1-2H3
InChIKeyQAMASIOKIHKBKD-UHFFFAOYSA-N
XLogP7.03
TPSA151.35 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.00
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane?
The IUPAC name of tert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane (CID 144936803) is tert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane.
What is the SMILES notation for tert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane?
The canonical SMILES for tert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane is CC.CC(C)(C)OC(=O)CN1CCN(Cc2cccc(Nc3cc(-c4cnc(CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc4)ccn3)c2)CC1.
What is the InChIKey of tert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane?
The InChIKey is QAMASIOKIHKBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N8O6.C2H6/c1-37(2,3)51-34(48)27-46-19-17-45(18-20-46)25-28-11-10-12-31(21-28)44-32-22-29(13-14-40-32)30-23-42-33(43-24-30)26-47(36(50)53-39(7,8)9)16-15-41-35(49)52-38(4,5)6;1-2/h10-14,21-24H,15-20,25-27H2,1-9H3,(H,40,44)(H,41,49);1-2H3.
What are the key properties of tert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane?
tert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane has a molecular weight of 763.00 g/mol, XLogP of 7.03, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[3-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetate;ethane is sourced from PubChem (CID 144936803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).