(Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol

C30H33F3N6O2S2 — CID 166975911

IUPAC(Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol
SMILESCO/C(=C\CO)N[C@@H](C)CNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NSc3c(F)cccc3F)c2F)n1
InChIInChI=1S/C30H33F3N6O2S2/c1-17(36-23(41-5)13-15-40)16-35-29-34-14-12-22(37-29)27-25(38-28(42-27)30(2,3)4)18-8-6-11-21(24(18)33)39-43-26-19(31)9-7-10-20(26)32/h6-14,17,36,39-40H,15-16H2,1-5H3,(H,34,35,37)/b23-13-/t17-/m0/s1
InChIKeyLFTYBPVQGHVXHY-ICODJCHTSA-N
MW630.76 g/mol
LogP6.97
Rot. Bonds12

About (Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol

(Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol (PubChem CID 166975911) has the molecular formula C30H33F3N6O2S2 and a molecular weight of 630.76 g/mol. Its IUPAC name is (Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol.

Molecular Properties

Compound Name(Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol
PubChem CID166975911
Molecular FormulaC30H33F3N6O2S2
Molecular Weight630.76 g/mol
Exact Mass630.21
IUPAC Name(Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol
SMILESCO/C(=C\CO)N[C@@H](C)CNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NSc3c(F)cccc3F)c2F)n1
InChIInChI=1S/C30H33F3N6O2S2/c1-17(36-23(41-5)13-15-40)16-35-29-34-14-12-22(37-29)27-25(38-28(42-27)30(2,3)4)18-8-6-11-21(24(18)33)39-43-26-19(31)9-7-10-20(26)32/h6-14,17,36,39-40H,15-16H2,1-5H3,(H,34,35,37)/b23-13-/t17-/m0/s1
InChIKeyLFTYBPVQGHVXHY-ICODJCHTSA-N
XLogP6.97
TPSA104.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol?
The IUPAC name of (Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol (CID 166975911) is (Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol.
What is the SMILES notation for (Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol?
The canonical SMILES for (Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol is CO/C(=C\CO)N[C@@H](C)CNc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NSc3c(F)cccc3F)c2F)n1.
What is the InChIKey of (Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol?
The InChIKey is LFTYBPVQGHVXHY-ICODJCHTSA-N. The full InChI is InChI=1S/C30H33F3N6O2S2/c1-17(36-23(41-5)13-15-40)16-35-29-34-14-12-22(37-29)27-25(38-28(42-27)30(2,3)4)18-8-6-11-21(24(18)33)39-43-26-19(31)9-7-10-20(26)32/h6-14,17,36,39-40H,15-16H2,1-5H3,(H,34,35,37)/b23-13-/t17-/m0/s1.
What are the key properties of (Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol?
(Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol has a molecular weight of 630.76 g/mol, XLogP of 6.97, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[(2S)-1-[[4-[2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfanylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]amino]-3-methoxyprop-2-en-1-ol is sourced from PubChem (CID 166975911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).