4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C21H29F3N6S2 — CID 177203937

IUPAC4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCSS)n1
InChIInChI=1S/C21H29F3N6S2/c1-3-15-13-16(30-10-8-29(2)9-11-30)5-6-18(15)27-20-26-14-17(21(22,23)24)19(28-20)25-7-4-12-32-31/h5-6,13-14,31H,3-4,7-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyIUJFBPGALDQUHX-UHFFFAOYSA-N
MW486.63 g/mol
LogP4.93
Rot. Bonds9

About 4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 177203937) has the molecular formula C21H29F3N6S2 and a molecular weight of 486.63 g/mol. Its IUPAC name is 4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID177203937
Molecular FormulaC21H29F3N6S2
Molecular Weight486.63 g/mol
Exact Mass486.18
IUPAC Name4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCSS)n1
InChIInChI=1S/C21H29F3N6S2/c1-3-15-13-16(30-10-8-29(2)9-11-30)5-6-18(15)27-20-26-14-17(21(22,23)24)19(28-20)25-7-4-12-32-31/h5-6,13-14,31H,3-4,7-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyIUJFBPGALDQUHX-UHFFFAOYSA-N
XLogP4.93
TPSA56.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one
CID 177204130
1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one
CID 177204333
(7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 176916659
1-[3-[[2-[2-cyclopropyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155269887
3-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one
CID 155269773
4-[3-[[2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155283106
(1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one
CID 176916656
3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one
CID 155283004
3-[3-[[2-[2-ethyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 155269889
1-[3-[[5-bromo-2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-cyclobutylpiperazin-1-yl)-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[2-cyclopropyl-4-(4-methyl-1,4-diazepan-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one;1-[3-[[2-[4-(4-cyclopropylpiperazin-1-yl)-2-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 167581745
2-[3-[[2-[2-cyclopropyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-2-azabicyclo[2.2.2]octan-3-one
CID 177204054
4-[3-[[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155282927

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 177203937) is 4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCSS)n1.
What is the InChIKey of 4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is IUJFBPGALDQUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N6S2/c1-3-15-13-16(30-10-8-29(2)9-11-30)5-6-18(15)27-20-26-14-17(21(22,23)24)19(28-20)25-7-4-12-32-31/h5-6,13-14,31H,3-4,7-12H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 486.63 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 177203937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).