4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride

C20H25ClF3N9O — CID 86680935

IUPAC4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCl.NCCCNc1ccc(Nc2nc(NCc3ccc(N)cc3)nc(OCC(F)(F)F)n2)cn1
InChIInChI=1S/C20H24F3N9O.ClH/c21-20(22,23)12-33-19-31-17(28-10-13-2-4-14(25)5-3-13)30-18(32-19)29-15-6-7-16(27-11-15)26-9-1-8-24;/h2-7,11H,1,8-10,12,24-25H2,(H,26,27)(H2,28,29,30,31,32);1H
InChIKeySRRFWGYFFGBDHP-UHFFFAOYSA-N
MW499.93 g/mol
LogP3.33
Rot. Bonds11

About 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride

4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 86680935) has the molecular formula C20H25ClF3N9O and a molecular weight of 499.93 g/mol. Its IUPAC name is 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID86680935
Molecular FormulaC20H25ClF3N9O
Molecular Weight499.93 g/mol
Exact Mass499.18
IUPAC Name4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCl.NCCCNc1ccc(Nc2nc(NCc3ccc(N)cc3)nc(OCC(F)(F)F)n2)cn1
InChIInChI=1S/C20H24F3N9O.ClH/c21-20(22,23)12-33-19-31-17(28-10-13-2-4-14(25)5-3-13)30-18(32-19)29-15-6-7-16(27-11-15)26-9-1-8-24;/h2-7,11H,1,8-10,12,24-25H2,(H,26,27)(H2,28,29,30,31,32);1H
InChIKeySRRFWGYFFGBDHP-UHFFFAOYSA-N
XLogP3.33
TPSA148.92 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride with MolForge

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Related Compounds

5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
N-[4-(Trifluoromethyl)phenyl]-N-[1-[5-(Trifluoromethyl)pyridin-2-Yl]piperidin-4-Yl]pyridin-3-Amine
CID 71720883
Pyrazine-Pyridine Biheteroaryl 11
CID 5330359
N-(4-methylphenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]tetrahydropyrazine-1(2H)-carboxamide
CID 2741741
Pyrazine-Pyridine Biheteroaryl 32
CID 5330365
N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 118716418
N-[3-fluoro-4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 118716420
5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 145960008
1-[(2-phenyl-1H-imidazol-4-yl)methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 2812859
N-(2-phenylethyl)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 44590980
(R)-2-methyl-N-(4-(trifluoromethyl)phenyl)-4-(3-(trifluoromethyl)pyridin-2-yl)piperazine-1-carboxamide
CID 10296445
(4-Trifluoromethyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-5,6,7,8-tetrahydro-pyrido[3,4-d]pyrimidin-4-yl]-amine
CID 11154884

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride (CID 86680935) is 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride is Cl.NCCCNc1ccc(Nc2nc(NCc3ccc(N)cc3)nc(OCC(F)(F)F)n2)cn1.
What is the InChIKey of 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is SRRFWGYFFGBDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N9O.ClH/c21-20(22,23)12-33-19-31-17(28-10-13-2-4-14(25)5-3-13)30-18(32-19)29-15-6-7-16(27-11-15)26-9-1-8-24;/h2-7,11H,1,8-10,12,24-25H2,(H,26,27)(H2,28,29,30,31,32);1H.
What are the key properties of 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride?
4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 499.93 g/mol, XLogP of 3.33, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 86680935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).