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

C23H28F2N6 — CID 156820921

IUPAC2-N-[2-(3,4-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine
SMILESCN1CCN(CCNc2nc(NCCc3ccc(F)c(F)c3)nc3ccccc23)CC1
InChIInChI=1S/C23H28F2N6/c1-30-12-14-31(15-13-30)11-10-26-22-18-4-2-3-5-21(18)28-23(29-22)27-9-8-17-6-7-19(24)20(25)16-17/h2-7,16H,8-15H2,1H3,(H2,26,27,28,29)
InChIKeyIVFMRLPYJPQFIC-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.22
Rot. Bonds8

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

2-N-[2-(3,4-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine (PubChem CID 156820921) has the molecular formula C23H28F2N6 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-N-[2-(3,4-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(3,4-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine
PubChem CID156820921
Molecular FormulaC23H28F2N6
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name2-N-[2-(3,4-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine
SMILESCN1CCN(CCNc2nc(NCCc3ccc(F)c(F)c3)nc3ccccc23)CC1
InChIInChI=1S/C23H28F2N6/c1-30-12-14-31(15-13-30)11-10-26-22-18-4-2-3-5-21(18)28-23(29-22)27-9-8-17-6-7-19(24)20(25)16-17/h2-7,16H,8-15H2,1H3,(H2,26,27,28,29)
InChIKeyIVFMRLPYJPQFIC-UHFFFAOYSA-N
XLogP3.22
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3,4-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine?
The IUPAC name of 2-N-[2-(3,4-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine (CID 156820921) is 2-N-[2-(3,4-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[2-(3,4-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[2-(3,4-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine is CN1CCN(CCNc2nc(NCCc3ccc(F)c(F)c3)nc3ccccc23)CC1.
What is the InChIKey of 2-N-[2-(3,4-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine?
The InChIKey is IVFMRLPYJPQFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6/c1-30-12-14-31(15-13-30)11-10-26-22-18-4-2-3-5-21(18)28-23(29-22)27-9-8-17-6-7-19(24)20(25)16-17/h2-7,16H,8-15H2,1H3,(H2,26,27,28,29).
What are the key properties of 2-N-[2-(3,4-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine?
2-N-[2-(3,4-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine has a molecular weight of 426.52 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3,4-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 156820921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).