methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate

C34H40N8O4 — CID 146585694

IUPACmethyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate
SMILESCC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCCCCCC(=O)OC)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C34H40N8O4/c1-3-24(39-31-30-33(37-21-36-31)41(22-38-30)27-17-9-11-20-46-27)32-40-26-16-12-15-25(35-19-10-5-8-18-28(43)45-2)29(26)34(44)42(32)23-13-6-4-7-14-23/h4,6-7,12-16,21-22,24,27,35H,3,5,8-11,17-20H2,1-2H3,(H,36,37,39)/t24-,27?/m0/s1
InChIKeyOEAPVBMRXGFIHG-BXXZMZEQSA-N
MW624.75 g/mol
LogP5.93
Rot. Bonds13

About methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate

methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate (PubChem CID 146585694) has the molecular formula C34H40N8O4 and a molecular weight of 624.75 g/mol. Its IUPAC name is methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate
PubChem CID146585694
Molecular FormulaC34H40N8O4
Molecular Weight624.75 g/mol
Exact Mass624.32
IUPAC Namemethyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate
SMILESCC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCCCCCC(=O)OC)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C34H40N8O4/c1-3-24(39-31-30-33(37-21-36-31)41(22-38-30)27-17-9-11-20-46-27)32-40-26-16-12-15-25(35-19-10-5-8-18-28(43)45-2)29(26)34(44)42(32)23-13-6-4-7-14-23/h4,6-7,12-16,21-22,24,27,35H,3,5,8-11,17-20H2,1-2H3,(H,36,37,39)/t24-,27?/m0/s1
InChIKeyOEAPVBMRXGFIHG-BXXZMZEQSA-N
XLogP5.93
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.75
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate?
The IUPAC name of methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate (CID 146585694) is methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate?
The canonical SMILES for methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate is CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCCCCCC(=O)OC)c2c(=O)n1-c1ccccc1.
What is the InChIKey of methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate?
The InChIKey is OEAPVBMRXGFIHG-BXXZMZEQSA-N. The full InChI is InChI=1S/C34H40N8O4/c1-3-24(39-31-30-33(37-21-36-31)41(22-38-30)27-17-9-11-20-46-27)32-40-26-16-12-15-25(35-19-10-5-8-18-28(43)45-2)29(26)34(44)42(32)23-13-6-4-7-14-23/h4,6-7,12-16,21-22,24,27,35H,3,5,8-11,17-20H2,1-2H3,(H,36,37,39)/t24-,27?/m0/s1.
What are the key properties of methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate?
methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate has a molecular weight of 624.75 g/mol, XLogP of 5.93, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]hexanoate is sourced from PubChem (CID 146585694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).