4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine

C23H27F3N6 — CID 156820890

IUPAC4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine
SMILESCN1CCN(CCNc2nc(NCCc3cc(F)c(F)c(F)c3)nc3ccccc23)CC1
InChIInChI=1S/C23H27F3N6/c1-31-10-12-32(13-11-31)9-8-27-22-17-4-2-3-5-20(17)29-23(30-22)28-7-6-16-14-18(24)21(26)19(25)15-16/h2-5,14-15H,6-13H2,1H3,(H2,27,28,29,30)
InChIKeyILXNTVPDRNHFSQ-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.36
Rot. Bonds8

About 4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine

4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine (PubChem CID 156820890) has the molecular formula C23H27F3N6 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine
PubChem CID156820890
Molecular FormulaC23H27F3N6
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Name4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine
SMILESCN1CCN(CCNc2nc(NCCc3cc(F)c(F)c(F)c3)nc3ccccc23)CC1
InChIInChI=1S/C23H27F3N6/c1-31-10-12-32(13-11-31)9-8-27-22-17-4-2-3-5-20(17)29-23(30-22)28-7-6-16-14-18(24)21(26)19(25)15-16/h2-5,14-15H,6-13H2,1H3,(H2,27,28,29,30)
InChIKeyILXNTVPDRNHFSQ-UHFFFAOYSA-N
XLogP3.36
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine (CID 156820890) is 4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine is CN1CCN(CCNc2nc(NCCc3cc(F)c(F)c(F)c3)nc3ccccc23)CC1.
What is the InChIKey of 4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine?
The InChIKey is ILXNTVPDRNHFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6/c1-31-10-12-32(13-11-31)9-8-27-22-17-4-2-3-5-20(17)29-23(30-22)28-7-6-16-14-18(24)21(26)19(25)15-16/h2-5,14-15H,6-13H2,1H3,(H2,27,28,29,30).
What are the key properties of 4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine?
4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine has a molecular weight of 444.51 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[2-(3,4,5-trifluorophenyl)ethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 156820890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).