2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine

C23H26FN9 — CID 70825023

IUPAC2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCN1CCN(c2nc(Nc3ccccc3)nc(Nc3cc(C4C=CC(F)=CC4)[nH]n3)n2)CC1
InChIInChI=1S/C23H26FN9/c1-32-11-13-33(14-12-32)23-28-21(25-18-5-3-2-4-6-18)27-22(29-23)26-20-15-19(30-31-20)16-7-9-17(24)10-8-16/h2-7,9-10,15-16H,8,11-14H2,1H3,(H3,25,26,27,28,29,30,31)
InChIKeyUTJJHRVRDYAYMW-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.73
Rot. Bonds6

About 2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine

2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 70825023) has the molecular formula C23H26FN9 and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID70825023
Molecular FormulaC23H26FN9
Molecular Weight447.52 g/mol
Exact Mass447.23
IUPAC Name2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCN1CCN(c2nc(Nc3ccccc3)nc(Nc3cc(C4C=CC(F)=CC4)[nH]n3)n2)CC1
InChIInChI=1S/C23H26FN9/c1-32-11-13-33(14-12-32)23-28-21(25-18-5-3-2-4-6-18)27-22(29-23)26-20-15-19(30-31-20)16-7-9-17(24)10-8-16/h2-7,9-10,15-16H,8,11-14H2,1H3,(H3,25,26,27,28,29,30,31)
InChIKeyUTJJHRVRDYAYMW-UHFFFAOYSA-N
XLogP3.73
TPSA97.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

6-(azetidin-1-yl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(1-methylpyrrolidin-3-yl)-1,3,5-triazine-2,4-diamine
CID 143752054
4-[[4-(methylamino)cyclohex-2-en-1-ylidene]amino]-6-(4-methylpiperazin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)-1,3,5-triazin-2-amine
CID 91536624
2-N-(3,5-dimethylphenyl)-4-N-phenyl-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine
CID 24877203
6-(4-methylpiperazin-1-yl)-2-N-[4-methyl-5-[(3Z,5E)-7,7,7-trifluorohepta-3,5-dien-2-yl]pyrazolidin-3-yl]-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 147845192
2-(4-methylpiperazin-1-yl)-N-phenylquinazolin-4-amine
CID 25178130
N-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-4-amine
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4-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-N-phenylpyrimidine-2,4-diamine
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2-N-(4-ethoxyphenyl)-4-N-phenyl-6-piperazin-1-yl-1,3,5-triazine-2,4-diamine
CID 24877079
N-(3-methylphenyl)-4-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 141350801
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Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 70825023) is 2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine is CN1CCN(c2nc(Nc3ccccc3)nc(Nc3cc(C4C=CC(F)=CC4)[nH]n3)n2)CC1.
What is the InChIKey of 2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is UTJJHRVRDYAYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN9/c1-32-11-13-33(14-12-32)23-28-21(25-18-5-3-2-4-6-18)27-22(29-23)26-20-15-19(30-31-20)16-7-9-17(24)10-8-16/h2-7,9-10,15-16H,8,11-14H2,1H3,(H3,25,26,27,28,29,30,31).
What are the key properties of 2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 447.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 70825023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).