4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane

C28H28Cl3F4N7S — CID 163281046

IUPAC4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane
SMILESC.C=CC(=C)Nc1ccc(F)c(Nc2nc(Nc3cnn(SC(Cl)(Cl)Cl)c3)ncc2-c2ccc(C(F)(F)F)cc2)c1.CC
InChIInChI=1S/C25H18Cl3F4N7S.C2H6.CH4/c1-3-14(2)35-17-8-9-20(29)21(10-17)37-22-19(15-4-6-16(7-5-15)24(30,31)32)12-33-23(38-22)36-18-11-34-39(13-18)40-25(26,27)28;1-2;/h3-13,35H,1-2H2,(H2,33,36,37,38);1-2H3;1H4
InChIKeyQORRVGPUWWMCPI-UHFFFAOYSA-N
MW677.00 g/mol
LogP10.58
Rot. Bonds9

About 4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane

4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane (PubChem CID 163281046) has the molecular formula C28H28Cl3F4N7S and a molecular weight of 677.00 g/mol. Its IUPAC name is 4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane.

Molecular Properties

Compound Name4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane
PubChem CID163281046
Molecular FormulaC28H28Cl3F4N7S
Molecular Weight677.00 g/mol
Exact Mass675.11
IUPAC Name4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane
SMILESC.C=CC(=C)Nc1ccc(F)c(Nc2nc(Nc3cnn(SC(Cl)(Cl)Cl)c3)ncc2-c2ccc(C(F)(F)F)cc2)c1.CC
InChIInChI=1S/C25H18Cl3F4N7S.C2H6.CH4/c1-3-14(2)35-17-8-9-20(29)21(10-17)37-22-19(15-4-6-16(7-5-15)24(30,31)32)12-33-23(38-22)36-18-11-34-39(13-18)40-25(26,27)28;1-2;/h3-13,35H,1-2H2,(H2,33,36,37,38);1-2H3;1H4
InChIKeyQORRVGPUWWMCPI-UHFFFAOYSA-N
XLogP10.58
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.00
LogP ≤ 510.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane?
The IUPAC name of 4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane (CID 163281046) is 4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane.
What is the SMILES notation for 4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane?
The canonical SMILES for 4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane is C.C=CC(=C)Nc1ccc(F)c(Nc2nc(Nc3cnn(SC(Cl)(Cl)Cl)c3)ncc2-c2ccc(C(F)(F)F)cc2)c1.CC.
What is the InChIKey of 4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane?
The InChIKey is QORRVGPUWWMCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl3F4N7S.C2H6.CH4/c1-3-14(2)35-17-8-9-20(29)21(10-17)37-22-19(15-4-6-16(7-5-15)24(30,31)32)12-33-23(38-22)36-18-11-34-39(13-18)40-25(26,27)28;1-2;/h3-13,35H,1-2H2,(H2,33,36,37,38);1-2H3;1H4.
What are the key properties of 4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane?
4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane has a molecular weight of 677.00 g/mol, XLogP of 10.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-(buta-1,3-dien-2-ylamino)-2-fluorophenyl]-2-N-[1-(trichloromethylsulfanyl)pyrazol-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;ethane;methane is sourced from PubChem (CID 163281046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).