N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylfuran-2-carboxamide

C23H31N5O4 — CID 14423371

IUPACN-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylfuran-2-carboxamide
SMILESCOc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC
InChIInChI=1S/C23H31N5O4/c1-27(22(29)18-10-9-13-32-18)11-7-5-6-8-12-28(2)23-25-17-15-20(31-4)19(30-3)14-16(17)21(24)26-23/h9-10,13-15H,5-8,11-12H2,1-4H3,(H2,24,25,26)
InChIKeyILQHFOKYOSAZBJ-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.59
Rot. Bonds11

About N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylfuran-2-carboxamide

N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylfuran-2-carboxamide (PubChem CID 14423371) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylfuran-2-carboxamide
PubChem CID14423371
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC NameN-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylfuran-2-carboxamide
SMILESCOc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC
InChIInChI=1S/C23H31N5O4/c1-27(22(29)18-10-9-13-32-18)11-7-5-6-8-12-28(2)23-25-17-15-20(31-4)19(30-3)14-16(17)21(24)26-23/h9-10,13-15H,5-8,11-12H2,1-4H3,(H2,24,25,26)
InChIKeyILQHFOKYOSAZBJ-UHFFFAOYSA-N
XLogP3.59
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylfuran-2-carboxamide?
The IUPAC name of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylfuran-2-carboxamide (CID 14423371) is N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylfuran-2-carboxamide is COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC.
What is the InChIKey of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylfuran-2-carboxamide?
The InChIKey is ILQHFOKYOSAZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-27(22(29)18-10-9-13-32-18)11-7-5-6-8-12-28(2)23-25-17-15-20(31-4)19(30-3)14-16(17)21(24)26-23/h9-10,13-15H,5-8,11-12H2,1-4H3,(H2,24,25,26).
What are the key properties of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylfuran-2-carboxamide?
N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylfuran-2-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 14423371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).