(1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol

C30H39F3N6O3S — CID 143945369

IUPAC(1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol
SMILESC=Cc1sc(-c2c(C)nc(N[C@H](C)C(/C=C\C(=C)OC(F)(F)F)=C/C)nc2NC2CC(CO)[C@@H](O)C2C)nc1C/C=N/C
InChIInChI=1S/C30H39F3N6O3S/c1-8-20(11-10-16(3)42-30(31,32)33)18(5)35-29-36-19(6)25(28-38-22(12-13-34-7)24(9-2)43-28)27(39-29)37-23-14-21(15-40)26(41)17(23)4/h8-11,13,17-18,21,23,26,40-41H,2-3,12,14-15H2,1,4-7H3,(H2,35,36,37,39)/b11-10-,20-8+,34-13+/t17?,18-,21?,23?,26+/m1/s1
InChIKeyGRRXEDTWCIJVIA-OMNXJZHNSA-N
MW620.74 g/mol
LogP5.94
Rot. Bonds13

About (1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol

(1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol (PubChem CID 143945369) has the molecular formula C30H39F3N6O3S and a molecular weight of 620.74 g/mol. Its IUPAC name is (1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol.

Molecular Properties

Compound Name(1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol
PubChem CID143945369
Molecular FormulaC30H39F3N6O3S
Molecular Weight620.74 g/mol
Exact Mass620.28
IUPAC Name(1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol
SMILESC=Cc1sc(-c2c(C)nc(N[C@H](C)C(/C=C\C(=C)OC(F)(F)F)=C/C)nc2NC2CC(CO)[C@@H](O)C2C)nc1C/C=N/C
InChIInChI=1S/C30H39F3N6O3S/c1-8-20(11-10-16(3)42-30(31,32)33)18(5)35-29-36-19(6)25(28-38-22(12-13-34-7)24(9-2)43-28)27(39-29)37-23-14-21(15-40)26(41)17(23)4/h8-11,13,17-18,21,23,26,40-41H,2-3,12,14-15H2,1,4-7H3,(H2,35,36,37,39)/b11-10-,20-8+,34-13+/t17?,18-,21?,23?,26+/m1/s1
InChIKeyGRRXEDTWCIJVIA-OMNXJZHNSA-N
XLogP5.94
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol?
The IUPAC name of (1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol (CID 143945369) is (1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol.
What is the SMILES notation for (1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol?
The canonical SMILES for (1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol is C=Cc1sc(-c2c(C)nc(N[C@H](C)C(/C=C\C(=C)OC(F)(F)F)=C/C)nc2NC2CC(CO)[C@@H](O)C2C)nc1C/C=N/C.
What is the InChIKey of (1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol?
The InChIKey is GRRXEDTWCIJVIA-OMNXJZHNSA-N. The full InChI is InChI=1S/C30H39F3N6O3S/c1-8-20(11-10-16(3)42-30(31,32)33)18(5)35-29-36-19(6)25(28-38-22(12-13-34-7)24(9-2)43-28)27(39-29)37-23-14-21(15-40)26(41)17(23)4/h8-11,13,17-18,21,23,26,40-41H,2-3,12,14-15H2,1,4-7H3,(H2,35,36,37,39)/b11-10-,20-8+,34-13+/t17?,18-,21?,23?,26+/m1/s1.
What are the key properties of (1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol?
(1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol has a molecular weight of 620.74 g/mol, XLogP of 5.94, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[[5-[5-ethenyl-4-(2-methyliminoethyl)-1,3-thiazol-2-yl]-2-[[(2R,3E,4Z)-3-ethylidene-6-(trifluoromethoxy)hepta-4,6-dien-2-yl]amino]-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)-2-methylcyclopentan-1-ol is sourced from PubChem (CID 143945369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).