2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid

C33H47N7O9 — CID 159412740

IUPAC2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCc1cc(Nc2nc(N[C@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)n3ccnc3c2C(N)=O)cc(OCCOCCOCCOCC(=O)O)c1
InChIInChI=1S/C33H47N7O9/c1-21-17-22(19-23(18-21)48-16-15-46-12-11-45-13-14-47-20-26(41)42)36-29-27(28(34)43)30-35-9-10-40(30)31(39-29)37-24-7-5-6-8-25(24)38-32(44)49-33(2,3)4/h9-10,17-19,24-25,36H,5-8,11-16,20H2,1-4H3,(H2,34,43)(H,37,39)(H,38,44)(H,41,42)/t24-,25+/m0/s1
InChIKeyNOHUCIGRSBXPNH-LOSJGSFVSA-N
MW685.78 g/mol
LogP3.64
Rot. Bonds18

About 2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 159412740) has the molecular formula C33H47N7O9 and a molecular weight of 685.78 g/mol. Its IUPAC name is 2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID159412740
Molecular FormulaC33H47N7O9
Molecular Weight685.78 g/mol
Exact Mass685.34
IUPAC Name2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCc1cc(Nc2nc(N[C@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)n3ccnc3c2C(N)=O)cc(OCCOCCOCCOCC(=O)O)c1
InChIInChI=1S/C33H47N7O9/c1-21-17-22(19-23(18-21)48-16-15-46-12-11-45-13-14-47-20-26(41)42)36-29-27(28(34)43)30-35-9-10-40(30)31(39-29)37-24-7-5-6-8-25(24)38-32(44)49-33(2,3)4/h9-10,17-19,24-25,36H,5-8,11-16,20H2,1-4H3,(H2,34,43)(H,37,39)(H,38,44)(H,41,42)/t24-,25+/m0/s1
InChIKeyNOHUCIGRSBXPNH-LOSJGSFVSA-N
XLogP3.64
TPSA209.89 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.78
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 159412740) is 2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid is Cc1cc(Nc2nc(N[C@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)n3ccnc3c2C(N)=O)cc(OCCOCCOCCOCC(=O)O)c1.
What is the InChIKey of 2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is NOHUCIGRSBXPNH-LOSJGSFVSA-N. The full InChI is InChI=1S/C33H47N7O9/c1-21-17-22(19-23(18-21)48-16-15-46-12-11-45-13-14-47-20-26(41)42)36-29-27(28(34)43)30-35-9-10-40(30)31(39-29)37-24-7-5-6-8-25(24)38-32(44)49-33(2,3)4/h9-10,17-19,24-25,36H,5-8,11-16,20H2,1-4H3,(H2,34,43)(H,37,39)(H,38,44)(H,41,42)/t24-,25+/m0/s1.
What are the key properties of 2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 685.78 g/mol, XLogP of 3.64, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[3-[[8-carbamoyl-5-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-c]pyrimidin-7-yl]amino]-5-methylphenoxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 159412740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).