4-(4-cyclopentylpiperazin-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine

C31H46N8O2 — CID 130454361

IUPAC4-(4-cyclopentylpiperazin-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine
SMILESCOc1cc2c(N3CCN(C4CCCC4)CC3)nc(NCCCn3ccnc3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C31H46N8O2/c1-40-28-22-26-27(23-29(28)41-21-7-15-36-12-4-5-13-36)34-31(33-10-6-14-37-16-11-32-24-37)35-30(26)39-19-17-38(18-20-39)25-8-2-3-9-25/h11,16,22-25H,2-10,12-15,17-21H2,1H3,(H,33,34,35)
InChIKeyHAXOFXNCHNPSBZ-UHFFFAOYSA-N
MW562.76 g/mol
LogP4.27
Rot. Bonds13

About 4-(4-cyclopentylpiperazin-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine

4-(4-cyclopentylpiperazin-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine (PubChem CID 130454361) has the molecular formula C31H46N8O2 and a molecular weight of 562.76 g/mol. Its IUPAC name is 4-(4-cyclopentylpiperazin-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine.

Molecular Properties

Compound Name4-(4-cyclopentylpiperazin-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine
PubChem CID130454361
Molecular FormulaC31H46N8O2
Molecular Weight562.76 g/mol
Exact Mass562.37
IUPAC Name4-(4-cyclopentylpiperazin-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine
SMILESCOc1cc2c(N3CCN(C4CCCC4)CC3)nc(NCCCn3ccnc3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C31H46N8O2/c1-40-28-22-26-27(23-29(28)41-21-7-15-36-12-4-5-13-36)34-31(33-10-6-14-37-16-11-32-24-37)35-30(26)39-19-17-38(18-20-39)25-8-2-3-9-25/h11,16,22-25H,2-10,12-15,17-21H2,1H3,(H,33,34,35)
InChIKeyHAXOFXNCHNPSBZ-UHFFFAOYSA-N
XLogP4.27
TPSA83.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.76
LogP ≤ 54.27
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)-N-(3-imidazol-1-ylpropyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine?
The IUPAC name of 4-(4-cyclopentylpiperazin-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine (CID 130454361) is 4-(4-cyclopentylpiperazin-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine.
What is the SMILES notation for 4-(4-cyclopentylpiperazin-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine?
The canonical SMILES for 4-(4-cyclopentylpiperazin-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine is COc1cc2c(N3CCN(C4CCCC4)CC3)nc(NCCCn3ccnc3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 4-(4-cyclopentylpiperazin-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine?
The InChIKey is HAXOFXNCHNPSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N8O2/c1-40-28-22-26-27(23-29(28)41-21-7-15-36-12-4-5-13-36)34-31(33-10-6-14-37-16-11-32-24-37)35-30(26)39-19-17-38(18-20-39)25-8-2-3-9-25/h11,16,22-25H,2-10,12-15,17-21H2,1H3,(H,33,34,35).
What are the key properties of 4-(4-cyclopentylpiperazin-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine?
4-(4-cyclopentylpiperazin-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine has a molecular weight of 562.76 g/mol, XLogP of 4.27, 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)-N-(3-imidazol-1-ylpropyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine is sourced from PubChem (CID 130454361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).