6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine

C21H28F2N8 — CID 90697276

IUPAC6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine
SMILESCc1cc(NC2=NC(N3CCN(C)CC3)N=C(CCCc3ccc(F)c(F)c3)N2)n[nH]1
InChIInChI=1S/C21H28F2N8/c1-14-12-19(29-28-14)25-20-24-18(5-3-4-15-6-7-16(22)17(23)13-15)26-21(27-20)31-10-8-30(2)9-11-31/h6-7,12-13,21H,3-5,8-11H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyXITJOLKKYOJCMK-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.32
Rot. Bonds6

About 6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine

6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine (PubChem CID 90697276) has the molecular formula C21H28F2N8 and a molecular weight of 430.51 g/mol. Its IUPAC name is 6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine
PubChem CID90697276
Molecular FormulaC21H28F2N8
Molecular Weight430.51 g/mol
Exact Mass430.24
IUPAC Name6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine
SMILESCc1cc(NC2=NC(N3CCN(C)CC3)N=C(CCCc3ccc(F)c(F)c3)N2)n[nH]1
InChIInChI=1S/C21H28F2N8/c1-14-12-19(29-28-14)25-20-24-18(5-3-4-15-6-7-16(22)17(23)13-15)26-21(27-20)31-10-8-30(2)9-11-31/h6-7,12-13,21H,3-5,8-11H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyXITJOLKKYOJCMK-UHFFFAOYSA-N
XLogP2.32
TPSA83.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine?
The IUPAC name of 6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine (CID 90697276) is 6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine.
What is the SMILES notation for 6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine?
The canonical SMILES for 6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine is Cc1cc(NC2=NC(N3CCN(C)CC3)N=C(CCCc3ccc(F)c(F)c3)N2)n[nH]1.
What is the InChIKey of 6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine?
The InChIKey is XITJOLKKYOJCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N8/c1-14-12-19(29-28-14)25-20-24-18(5-3-4-15-6-7-16(22)17(23)13-15)26-21(27-20)31-10-8-30(2)9-11-31/h6-7,12-13,21H,3-5,8-11H2,1-2H3,(H3,24,25,26,27,28,29).
What are the key properties of 6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine?
6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine has a molecular weight of 430.51 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,4-difluorophenyl)propyl]-4-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-1,4-dihydro-1,3,5-triazin-2-amine is sourced from PubChem (CID 90697276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).