1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol

C22H28F3N5OS — CID 143946582

IUPAC1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol
SMILESC=C/C=C\c1sc(-c2c(C)nc(NCC(F)(F)F)nc2NC2CCC(C(C)O)C2)nc1C
InChIInChI=1S/C22H28F3N5OS/c1-5-6-7-17-12(2)27-20(32-17)18-13(3)28-21(26-11-22(23,24)25)30-19(18)29-16-9-8-15(10-16)14(4)31/h5-7,14-16,31H,1,8-11H2,2-4H3,(H2,26,28,29,30)/b7-6-
InChIKeyLJNJIWQRVAPFGY-SREVYHEPSA-N
MW467.56 g/mol
LogP5.35
Rot. Bonds8

About 1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol

1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol (PubChem CID 143946582) has the molecular formula C22H28F3N5OS and a molecular weight of 467.56 g/mol. Its IUPAC name is 1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol.

Molecular Properties

Compound Name1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol
PubChem CID143946582
Molecular FormulaC22H28F3N5OS
Molecular Weight467.56 g/mol
Exact Mass467.20
IUPAC Name1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol
SMILESC=C/C=C\c1sc(-c2c(C)nc(NCC(F)(F)F)nc2NC2CCC(C(C)O)C2)nc1C
InChIInChI=1S/C22H28F3N5OS/c1-5-6-7-17-12(2)27-20(32-17)18-13(3)28-21(26-11-22(23,24)25)30-19(18)29-16-9-8-15(10-16)14(4)31/h5-7,14-16,31H,1,8-11H2,2-4H3,(H2,26,28,29,30)/b7-6-
InChIKeyLJNJIWQRVAPFGY-SREVYHEPSA-N
XLogP5.35
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol?
The IUPAC name of 1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol (CID 143946582) is 1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol.
What is the SMILES notation for 1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol?
The canonical SMILES for 1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol is C=C/C=C\c1sc(-c2c(C)nc(NCC(F)(F)F)nc2NC2CCC(C(C)O)C2)nc1C.
What is the InChIKey of 1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol?
The InChIKey is LJNJIWQRVAPFGY-SREVYHEPSA-N. The full InChI is InChI=1S/C22H28F3N5OS/c1-5-6-7-17-12(2)27-20(32-17)18-13(3)28-21(26-11-22(23,24)25)30-19(18)29-16-9-8-15(10-16)14(4)31/h5-7,14-16,31H,1,8-11H2,2-4H3,(H2,26,28,29,30)/b7-6-.
What are the key properties of 1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol?
1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol has a molecular weight of 467.56 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol is sourced from PubChem (CID 143946582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).