4-(4-cyclopentylpiperazin-1-yl)-6-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine

C33H54N8O2 — CID 130454546

IUPAC4-(4-cyclopentylpiperazin-1-yl)-6-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine
SMILESCOc1cc2c(N3CCN(C4CCCC4)CC3)nc(NCCCN3CCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C33H54N8O2/c1-37-16-18-39(19-17-37)14-7-11-34-33-35-29-26-31(43-24-8-15-38-12-5-6-13-38)30(42-2)25-28(29)32(36-33)41-22-20-40(21-23-41)27-9-3-4-10-27/h25-27H,3-24H2,1-2H3,(H,34,35,36)
InChIKeyYAUKZCINWLIETD-UHFFFAOYSA-N
MW594.85 g/mol
LogP3.62
Rot. Bonds13

About 4-(4-cyclopentylpiperazin-1-yl)-6-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine

4-(4-cyclopentylpiperazin-1-yl)-6-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine (PubChem CID 130454546) has the molecular formula C33H54N8O2 and a molecular weight of 594.85 g/mol. Its IUPAC name is 4-(4-cyclopentylpiperazin-1-yl)-6-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine.

Molecular Properties

Compound Name4-(4-cyclopentylpiperazin-1-yl)-6-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine
PubChem CID130454546
Molecular FormulaC33H54N8O2
Molecular Weight594.85 g/mol
Exact Mass594.44
IUPAC Name4-(4-cyclopentylpiperazin-1-yl)-6-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine
SMILESCOc1cc2c(N3CCN(C4CCCC4)CC3)nc(NCCCN3CCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C33H54N8O2/c1-37-16-18-39(19-17-37)14-7-11-34-33-35-29-26-31(43-24-8-15-38-12-5-6-13-38)30(42-2)25-28(29)32(36-33)41-22-20-40(21-23-41)27-9-3-4-10-27/h25-27H,3-24H2,1-2H3,(H,34,35,36)
InChIKeyYAUKZCINWLIETD-UHFFFAOYSA-N
XLogP3.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.85
LogP ≤ 53.62
H-Bond Donors ≤ 51
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 4-(4-cyclopentylpiperazin-1-yl)-6-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine?
The IUPAC name of 4-(4-cyclopentylpiperazin-1-yl)-6-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine (CID 130454546) is 4-(4-cyclopentylpiperazin-1-yl)-6-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine.
What is the SMILES notation for 4-(4-cyclopentylpiperazin-1-yl)-6-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine?
The canonical SMILES for 4-(4-cyclopentylpiperazin-1-yl)-6-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine is COc1cc2c(N3CCN(C4CCCC4)CC3)nc(NCCCN3CCN(C)CC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 4-(4-cyclopentylpiperazin-1-yl)-6-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine?
The InChIKey is YAUKZCINWLIETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N8O2/c1-37-16-18-39(19-17-37)14-7-11-34-33-35-29-26-31(43-24-8-15-38-12-5-6-13-38)30(42-2)25-28(29)32(36-33)41-22-20-40(21-23-41)27-9-3-4-10-27/h25-27H,3-24H2,1-2H3,(H,34,35,36).
What are the key properties of 4-(4-cyclopentylpiperazin-1-yl)-6-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine?
4-(4-cyclopentylpiperazin-1-yl)-6-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine has a molecular weight of 594.85 g/mol, XLogP of 3.62, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopentylpiperazin-1-yl)-6-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine is sourced from PubChem (CID 130454546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).