6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate

C79H104ClN17O10 — CID 158917408

IUPAC6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate
SMILESCC[C@H](N)c1nc(CCCCCC(=O)OC)c2ccccc2n1.CC[C@H](NC(=O)OC(C)(C)C)c1nc(CCCCCC(=O)OC)c2ccccc2n1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc(CCCCCC(=O)OC)c2ccccc2n1.Clc1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C28H35N7O3.C23H33N3O4.C18H25N3O2.C10H11ClN4O/c1-3-20(32-27-25-28(30-17-29-27)35(18-31-25)23-14-9-10-16-38-23)26-33-21(12-5-4-6-15-24(36)37-2)19-11-7-8-13-22(19)34-26;1-6-17(26-22(28)30-23(2,3)4)21-24-18(13-8-7-9-15-20(27)29-5)16-12-10-11-14-19(16)25-21;1-3-14(19)18-20-15(10-5-4-6-12-17(22)23-2)13-9-7-8-11-16(13)21-18;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h7-8,11,13,17-18,20,23H,3-6,9-10,12,14-16H2,1-2H3,(H,29,30,32);10-12,14,17H,6-9,13,15H2,1-5H3,(H,26,28);7-9,11,14H,3-6,10,12,19H2,1-2H3;5-7H,1-4H2/t20-,23?;17-;14-;/m000./s1
InChIKeyJHKCOOULNJYJDF-MOCITKCBSA-N
MW1487.26 g/mol
LogP15.68
Rot. Bonds29

About 6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate

6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate (PubChem CID 158917408) has the molecular formula C79H104ClN17O10 and a molecular weight of 1487.26 g/mol. Its IUPAC name is 6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate.

Molecular Properties

Compound Name6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate
PubChem CID158917408
Molecular FormulaC79H104ClN17O10
Molecular Weight1487.26 g/mol
Exact Mass1485.78
IUPAC Name6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate
SMILESCC[C@H](N)c1nc(CCCCCC(=O)OC)c2ccccc2n1.CC[C@H](NC(=O)OC(C)(C)C)c1nc(CCCCCC(=O)OC)c2ccccc2n1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc(CCCCCC(=O)OC)c2ccccc2n1.Clc1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C28H35N7O3.C23H33N3O4.C18H25N3O2.C10H11ClN4O/c1-3-20(32-27-25-28(30-17-29-27)35(18-31-25)23-14-9-10-16-38-23)26-33-21(12-5-4-6-15-24(36)37-2)19-11-7-8-13-22(19)34-26;1-6-17(26-22(28)30-23(2,3)4)21-24-18(13-8-7-9-15-20(27)29-5)16-12-10-11-14-19(16)25-21;1-3-14(19)18-20-15(10-5-4-6-12-17(22)23-2)13-9-7-8-11-16(13)21-18;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h7-8,11,13,17-18,20,23H,3-6,9-10,12,14-16H2,1-2H3,(H,29,30,32);10-12,14,17H,6-9,13,15H2,1-5H3,(H,26,28);7-9,11,14H,3-6,10,12,19H2,1-2H3;5-7H,1-4H2/t20-,23?;17-;14-;/m000./s1
InChIKeyJHKCOOULNJYJDF-MOCITKCBSA-N
XLogP15.68
TPSA338.28 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001487.26
LogP ≤ 515.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate?
The IUPAC name of 6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate (CID 158917408) is 6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate.
What is the SMILES notation for 6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate?
The canonical SMILES for 6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate is CC[C@H](N)c1nc(CCCCCC(=O)OC)c2ccccc2n1.CC[C@H](NC(=O)OC(C)(C)C)c1nc(CCCCCC(=O)OC)c2ccccc2n1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc(CCCCCC(=O)OC)c2ccccc2n1.Clc1ncnc2c1ncn2C1CCCCO1.
What is the InChIKey of 6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate?
The InChIKey is JHKCOOULNJYJDF-MOCITKCBSA-N. The full InChI is InChI=1S/C28H35N7O3.C23H33N3O4.C18H25N3O2.C10H11ClN4O/c1-3-20(32-27-25-28(30-17-29-27)35(18-31-25)23-14-9-10-16-38-23)26-33-21(12-5-4-6-15-24(36)37-2)19-11-7-8-13-22(19)34-26;1-6-17(26-22(28)30-23(2,3)4)21-24-18(13-8-7-9-15-20(27)29-5)16-12-10-11-14-19(16)25-21;1-3-14(19)18-20-15(10-5-4-6-12-17(22)23-2)13-9-7-8-11-16(13)21-18;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h7-8,11,13,17-18,20,23H,3-6,9-10,12,14-16H2,1-2H3,(H,29,30,32);10-12,14,17H,6-9,13,15H2,1-5H3,(H,26,28);7-9,11,14H,3-6,10,12,19H2,1-2H3;5-7H,1-4H2/t20-,23?;17-;14-;/m000./s1.
What are the key properties of 6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate?
6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate has a molecular weight of 1487.26 g/mol, XLogP of 15.68, 29 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-(oxan-2-yl)purine;methyl 6-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]hexanoate;methyl 6-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]hexanoate is sourced from PubChem (CID 158917408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).