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'}

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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).