N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide

C32H49N7O3 — CID 10745791

IUPACN-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide
SMILESCOc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3CNCCCCCCN)nc(N)c2cc1OC
InChIInChI=1S/C32H49N7O3/c1-38(31(40)25-16-10-9-15-24(25)23-35-18-12-6-5-11-17-33)19-13-7-8-14-20-39(2)32-36-27-22-29(42-4)28(41-3)21-26(27)30(34)37-32/h9-10,15-16,21-22,35H,5-8,11-14,17-20,23,33H2,1-4H3,(H2,34,36,37)
InChIKeyMGVLNZLBZKMKDD-UHFFFAOYSA-N
MW579.79 g/mol
LogP4.61
Rot. Bonds19

About N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide

N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide (PubChem CID 10745791) has the molecular formula C32H49N7O3 and a molecular weight of 579.79 g/mol. Its IUPAC name is N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide
PubChem CID10745791
Molecular FormulaC32H49N7O3
Molecular Weight579.79 g/mol
Exact Mass579.39
IUPAC NameN-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide
SMILESCOc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3CNCCCCCCN)nc(N)c2cc1OC
InChIInChI=1S/C32H49N7O3/c1-38(31(40)25-16-10-9-15-24(25)23-35-18-12-6-5-11-17-33)19-13-7-8-14-20-39(2)32-36-27-22-29(42-4)28(41-3)21-26(27)30(34)37-32/h9-10,15-16,21-22,35H,5-8,11-14,17-20,23,33H2,1-4H3,(H2,34,36,37)
InChIKeyMGVLNZLBZKMKDD-UHFFFAOYSA-N
XLogP4.61
TPSA131.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.79
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide?
The IUPAC name of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide (CID 10745791) is N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide.
What is the SMILES notation for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide?
The canonical SMILES for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide is COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3CNCCCCCCN)nc(N)c2cc1OC.
What is the InChIKey of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide?
The InChIKey is MGVLNZLBZKMKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N7O3/c1-38(31(40)25-16-10-9-15-24(25)23-35-18-12-6-5-11-17-33)19-13-7-8-14-20-39(2)32-36-27-22-29(42-4)28(41-3)21-26(27)30(34)37-32/h9-10,15-16,21-22,35H,5-8,11-14,17-20,23,33H2,1-4H3,(H2,34,36,37).
What are the key properties of N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide?
N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide has a molecular weight of 579.79 g/mol, XLogP of 4.61, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-2-[(6-aminohexylamino)methyl]-N-methylbenzamide is sourced from PubChem (CID 10745791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).