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

C23H28F2N6 — CID 156820889

IUPAC2-N-[2-(3,5-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine
SMILESCN1CCN(CCNc2nc(NCCc3cc(F)cc(F)c3)nc3ccccc23)CC1
InChIInChI=1S/C23H28F2N6/c1-30-10-12-31(13-11-30)9-8-26-22-20-4-2-3-5-21(20)28-23(29-22)27-7-6-17-14-18(24)16-19(25)15-17/h2-5,14-16H,6-13H2,1H3,(H2,26,27,28,29)
InChIKeyAACQYEJVMSTVDJ-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.22
Rot. Bonds8

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

2-N-[2-(3,5-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine (PubChem CID 156820889) has the molecular formula C23H28F2N6 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-N-[2-(3,5-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(3,5-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine
PubChem CID156820889
Molecular FormulaC23H28F2N6
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name2-N-[2-(3,5-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine
SMILESCN1CCN(CCNc2nc(NCCc3cc(F)cc(F)c3)nc3ccccc23)CC1
InChIInChI=1S/C23H28F2N6/c1-30-10-12-31(13-11-30)9-8-26-22-20-4-2-3-5-21(20)28-23(29-22)27-7-6-17-14-18(24)16-19(25)15-17/h2-5,14-16H,6-13H2,1H3,(H2,26,27,28,29)
InChIKeyAACQYEJVMSTVDJ-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-(3,5-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine?
The IUPAC name of 2-N-[2-(3,5-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine (CID 156820889) is 2-N-[2-(3,5-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[2-(3,5-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[2-(3,5-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine is CN1CCN(CCNc2nc(NCCc3cc(F)cc(F)c3)nc3ccccc23)CC1.
What is the InChIKey of 2-N-[2-(3,5-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine?
The InChIKey is AACQYEJVMSTVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6/c1-30-10-12-31(13-11-30)9-8-26-22-20-4-2-3-5-21(20)28-23(29-22)27-7-6-17-14-18(24)16-19(25)15-17/h2-5,14-16H,6-13H2,1H3,(H2,26,27,28,29).
What are the key properties of 2-N-[2-(3,5-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine?
2-N-[2-(3,5-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-(3,5-difluorophenyl)ethyl]-4-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 156820889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).