7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine

C29H52N8O2 — CID 46174173

IUPAC7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
SMILESCOc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
InChIInChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35)
InChIKeyDCGOBPRQIYFVOD-UHFFFAOYSA-N
MW544.79 g/mol
LogP3.52
Rot. Bonds19

About 7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine

7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine (PubChem CID 46174173) has the molecular formula C29H52N8O2 and a molecular weight of 544.79 g/mol. Its IUPAC name is 7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine.

Molecular Properties

Compound Name7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
PubChem CID46174173
Molecular FormulaC29H52N8O2
Molecular Weight544.79 g/mol
Exact Mass544.42
IUPAC Name7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
SMILESCOc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN
InChIInChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35)
InChIKeyDCGOBPRQIYFVOD-UHFFFAOYSA-N
XLogP3.52
TPSA126.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.79
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 2092
CID 2092
CID 176870
CID 176870
CID 3081361
CID 3081361
CID 123631
CID 123631
CID 3157
CID 3157
CID 5401
CID 5401
CID 71764
CID 71764
CID 176871
CID 176871
CID 3038522
CID 3038522
CID 2472
CID 2472
CID 44383
CID 44383
CID 22024915
CID 22024915

Frequently Asked Questions

What is the IUPAC name of 7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine?
The IUPAC name of 7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine (CID 46174173) is 7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine.
What is the SMILES notation for 7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine?
The canonical SMILES for 7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine is COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN.
What is the InChIKey of 7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine?
The InChIKey is DCGOBPRQIYFVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35).
What are the key properties of 7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine?
7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine has a molecular weight of 544.79 g/mol, XLogP of 3.52, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-aminopentoxy)-4-N-[1-(5-aminopentyl)piperidin-4-yl]-2-N-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine is sourced from PubChem (CID 46174173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).