1-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-5,6-dihydrobenzo[f]quinazolin-3-amine

C25H29N5 — CID 127026018

IUPAC1-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-5,6-dihydrobenzo[f]quinazolin-3-amine
SMILESCN1CCN(c2nc(NCCc3ccccc3)nc3c2-c2ccccc2CC3)CC1
InChIInChI=1S/C25H29N5/c1-29-15-17-30(18-16-29)24-23-21-10-6-5-9-20(21)11-12-22(23)27-25(28-24)26-14-13-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3,(H,26,27,28)
InChIKeyIIYATULJMMKALI-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.65
Rot. Bonds5

About 1-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-5,6-dihydrobenzo[f]quinazolin-3-amine

1-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-5,6-dihydrobenzo[f]quinazolin-3-amine (PubChem CID 127026018) has the molecular formula C25H29N5 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-5,6-dihydrobenzo[f]quinazolin-3-amine.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-5,6-dihydrobenzo[f]quinazolin-3-amine
PubChem CID127026018
Molecular FormulaC25H29N5
Molecular Weight399.54 g/mol
Exact Mass399.24
IUPAC Name1-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-5,6-dihydrobenzo[f]quinazolin-3-amine
SMILESCN1CCN(c2nc(NCCc3ccccc3)nc3c2-c2ccccc2CC3)CC1
InChIInChI=1S/C25H29N5/c1-29-15-17-30(18-16-29)24-23-21-10-6-5-9-20(21)11-12-22(23)27-25(28-24)26-14-13-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3,(H,26,27,28)
InChIKeyIIYATULJMMKALI-UHFFFAOYSA-N
XLogP3.65
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-5,6-dihydrobenzo[f]quinazolin-3-amine?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-5,6-dihydrobenzo[f]quinazolin-3-amine (CID 127026018) is 1-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-5,6-dihydrobenzo[f]quinazolin-3-amine.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-5,6-dihydrobenzo[f]quinazolin-3-amine?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-5,6-dihydrobenzo[f]quinazolin-3-amine is CN1CCN(c2nc(NCCc3ccccc3)nc3c2-c2ccccc2CC3)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-5,6-dihydrobenzo[f]quinazolin-3-amine?
The InChIKey is IIYATULJMMKALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5/c1-29-15-17-30(18-16-29)24-23-21-10-6-5-9-20(21)11-12-22(23)27-25(28-24)26-14-13-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3,(H,26,27,28).
What are the key properties of 1-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-5,6-dihydrobenzo[f]quinazolin-3-amine?
1-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-5,6-dihydrobenzo[f]quinazolin-3-amine has a molecular weight of 399.54 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)-5,6-dihydrobenzo[f]quinazolin-3-amine is sourced from PubChem (CID 127026018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).