(Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal

C30H32FN5O2S — CID 143918445

IUPAC(Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal
SMILESCCCc1cc(CN(C)c2nc(C)nc(C)c2/C=C\C=O)ccc1-c1ccccc1SNc1noc(C)c1F
InChIInChI=1S/C30H32FN5O2S/c1-6-10-23-17-22(18-36(5)30-24(12-9-16-37)19(2)32-21(4)33-30)14-15-25(23)26-11-7-8-13-27(26)39-35-29-28(31)20(3)38-34-29/h7-9,11-17H,6,10,18H2,1-5H3,(H,34,35)/b12-9-
InChIKeyHKUUEBQMHBYVHU-XFXZXTDPSA-N
MW545.68 g/mol
LogP7.12
Rot. Bonds11

About (Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal

(Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal (PubChem CID 143918445) has the molecular formula C30H32FN5O2S and a molecular weight of 545.68 g/mol. Its IUPAC name is (Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal
PubChem CID143918445
Molecular FormulaC30H32FN5O2S
Molecular Weight545.68 g/mol
Exact Mass545.23
IUPAC Name(Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal
SMILESCCCc1cc(CN(C)c2nc(C)nc(C)c2/C=C\C=O)ccc1-c1ccccc1SNc1noc(C)c1F
InChIInChI=1S/C30H32FN5O2S/c1-6-10-23-17-22(18-36(5)30-24(12-9-16-37)19(2)32-21(4)33-30)14-15-25(23)26-11-7-8-13-27(26)39-35-29-28(31)20(3)38-34-29/h7-9,11-17H,6,10,18H2,1-5H3,(H,34,35)/b12-9-
InChIKeyHKUUEBQMHBYVHU-XFXZXTDPSA-N
XLogP7.12
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal?
The IUPAC name of (Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal (CID 143918445) is (Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal.
What is the SMILES notation for (Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal?
The canonical SMILES for (Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal is CCCc1cc(CN(C)c2nc(C)nc(C)c2/C=C\C=O)ccc1-c1ccccc1SNc1noc(C)c1F.
What is the InChIKey of (Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal?
The InChIKey is HKUUEBQMHBYVHU-XFXZXTDPSA-N. The full InChI is InChI=1S/C30H32FN5O2S/c1-6-10-23-17-22(18-36(5)30-24(12-9-16-37)19(2)32-21(4)33-30)14-15-25(23)26-11-7-8-13-27(26)39-35-29-28(31)20(3)38-34-29/h7-9,11-17H,6,10,18H2,1-5H3,(H,34,35)/b12-9-.
What are the key properties of (Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal?
(Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal has a molecular weight of 545.68 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[[4-[2-[(4-fluoro-5-methyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-propylphenyl]methyl-methylamino]-2,6-dimethylpyrimidin-5-yl]prop-2-enal is sourced from PubChem (CID 143918445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).