cyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C34H39N7O7 — CID 67264744

IUPACcyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCC(NC(=O)OC(C)(C)C)C(=O)OC1CCCC1
InChIInChI=1S/C34H39N7O7/c1-34(2,3)48-33(44)40-25(31(43)47-23-12-8-9-13-23)14-15-46-28-17-26-24(16-27(28)45-4)29(38-20-37-26)39-22-18-35-32(36-19-22)41-30(42)21-10-6-5-7-11-21/h5-7,10-11,16-20,23,25H,8-9,12-15H2,1-4H3,(H,40,44)(H,37,38,39)(H,35,36,41,42)
InChIKeyJCQBCVUQMSQMBG-UHFFFAOYSA-N
MW657.73 g/mol
LogP5.57
Rot. Bonds12

About cyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

cyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 67264744) has the molecular formula C34H39N7O7 and a molecular weight of 657.73 g/mol. Its IUPAC name is cyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namecyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID67264744
Molecular FormulaC34H39N7O7
Molecular Weight657.73 g/mol
Exact Mass657.29
IUPAC Namecyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCC(NC(=O)OC(C)(C)C)C(=O)OC1CCCC1
InChIInChI=1S/C34H39N7O7/c1-34(2,3)48-33(44)40-25(31(43)47-23-12-8-9-13-23)14-15-46-28-17-26-24(16-27(28)45-4)29(38-20-37-26)39-22-18-35-32(36-19-22)41-30(42)21-10-6-5-7-11-21/h5-7,10-11,16-20,23,25H,8-9,12-15H2,1-4H3,(H,40,44)(H,37,38,39)(H,35,36,41,42)
InChIKeyJCQBCVUQMSQMBG-UHFFFAOYSA-N
XLogP5.57
TPSA175.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.73
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze cyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of cyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 67264744) is cyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for cyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for cyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCC(NC(=O)OC(C)(C)C)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is JCQBCVUQMSQMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O7/c1-34(2,3)48-33(44)40-25(31(43)47-23-12-8-9-13-23)14-15-46-28-17-26-24(16-27(28)45-4)29(38-20-37-26)39-22-18-35-32(36-19-22)41-30(42)21-10-6-5-7-11-21/h5-7,10-11,16-20,23,25H,8-9,12-15H2,1-4H3,(H,40,44)(H,37,38,39)(H,35,36,41,42).
What are the key properties of cyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
cyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 657.73 g/mol, XLogP of 5.57, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 67264744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).