(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid

About (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid

(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid (PubChem CID 163954544) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid.

Molecular Properties

Compound Name	(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid
PubChem CID	163954544
Molecular Formula	C23H30FN3O3S
Molecular Weight	447.58 g/mol
Exact Mass	447.20
IUPAC Name	(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid
SMILES	CSN(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H](C)C[C@@H](O)CC(=O)O)c(C(C)C)n1
InChI	InChI=1S/C23H30FN3O3S/c1-14(2)21-19(11-6-15(3)12-18(28)13-20(29)30)22(16-7-9-17(24)10-8-16)26-23(25-21)27(4)31-5/h6-11,14-15,18,28H,12-13H2,1-5H3,(H,29,30)/b11-6+/t15-,18-/m1/s1
InChIKey	SCEYPUIKJDEVKT-JHNMAMFRSA-N
XLogP	5.00
TPSA	86.55 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid?

The IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid (CID 163954544) is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid.

What is the SMILES notation for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid?

The canonical SMILES for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid is CSN(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H](C)C[C@@H](O)CC(=O)O)c(C(C)C)n1.

What is the InChIKey of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid?

The InChIKey is SCEYPUIKJDEVKT-JHNMAMFRSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-14(2)21-19(11-6-15(3)12-18(28)13-20(29)30)22(16-7-9-17(24)10-8-16)26-23(25-21)27(4)31-5/h6-11,14-15,18,28H,12-13H2,1-5H3,(H,29,30)/b11-6+/t15-,18-/m1/s1.

What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid?

(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid has a molecular weight of 447.58 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3-hydroxy-5-methylhept-6-enoic acid is sourced from PubChem (CID 163954544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).