N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide

C24H28N8O5 — CID 162701377

IUPACN-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide
SMILESCCn1c(NC(=O)c2ncnc3nc[nH]c23)nc2c(OC)c(OCCCN3CCOCC3)ccc2c1=O
InChIInChI=1S/C24H28N8O5/c1-3-32-23(34)15-5-6-16(37-10-4-7-31-8-11-36-12-9-31)20(35-2)17(15)29-24(32)30-22(33)19-18-21(27-13-25-18)28-14-26-19/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,29,30,33)(H,25,26,27,28)
InChIKeyCTKYBWBEEYXQIQ-UHFFFAOYSA-N
MW508.54 g/mol
LogP1.44
Rot. Bonds9

About N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide

N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide (PubChem CID 162701377) has the molecular formula C24H28N8O5 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide.

Molecular Properties

Compound NameN-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide
PubChem CID162701377
Molecular FormulaC24H28N8O5
Molecular Weight508.54 g/mol
Exact Mass508.22
IUPAC NameN-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide
SMILESCCn1c(NC(=O)c2ncnc3nc[nH]c23)nc2c(OC)c(OCCCN3CCOCC3)ccc2c1=O
InChIInChI=1S/C24H28N8O5/c1-3-32-23(34)15-5-6-16(37-10-4-7-31-8-11-36-12-9-31)20(35-2)17(15)29-24(32)30-22(33)19-18-21(27-13-25-18)28-14-26-19/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,29,30,33)(H,25,26,27,28)
InChIKeyCTKYBWBEEYXQIQ-UHFFFAOYSA-N
XLogP1.44
TPSA149.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide?
The IUPAC name of N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide (CID 162701377) is N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide.
What is the SMILES notation for N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide?
The canonical SMILES for N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide is CCn1c(NC(=O)c2ncnc3nc[nH]c23)nc2c(OC)c(OCCCN3CCOCC3)ccc2c1=O.
What is the InChIKey of N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide?
The InChIKey is CTKYBWBEEYXQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O5/c1-3-32-23(34)15-5-6-16(37-10-4-7-31-8-11-36-12-9-31)20(35-2)17(15)29-24(32)30-22(33)19-18-21(27-13-25-18)28-14-26-19/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,29,30,33)(H,25,26,27,28).
What are the key properties of N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide?
N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide has a molecular weight of 508.54 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]-7H-purine-6-carboxamide is sourced from PubChem (CID 162701377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).