(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

C22H26FN7O4 — CID 24825312

IUPAC(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(Nc2nnnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C22H26FN7O4/c1-12(2)19-17(9-8-15(31)10-16(32)11-18(33)34)20(13-4-6-14(23)7-5-13)25-21(24-19)26-22-27-28-29-30(22)3/h4-9,12,15-16,31-32H,10-11H2,1-3H3,(H,33,34)(H,24,25,26,27,29)/b9-8+/t15-,16-/m1/s1
InChIKeyOWGDGUYWLUBIIC-GUFYHEMZSA-N
MW471.49 g/mol
LogP2.27
Rot. Bonds10

About (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 24825312) has the molecular formula C22H26FN7O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID24825312
Molecular FormulaC22H26FN7O4
Molecular Weight471.49 g/mol
Exact Mass471.20
IUPAC Name(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(Nc2nnnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C22H26FN7O4/c1-12(2)19-17(9-8-15(31)10-16(32)11-18(33)34)20(13-4-6-14(23)7-5-13)25-21(24-19)26-22-27-28-29-30(22)3/h4-9,12,15-16,31-32H,10-11H2,1-3H3,(H,33,34)(H,24,25,26,27,29)/b9-8+/t15-,16-/m1/s1
InChIKeyOWGDGUYWLUBIIC-GUFYHEMZSA-N
XLogP2.27
TPSA159.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 24825312) is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc(Nc2nnnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is OWGDGUYWLUBIIC-GUFYHEMZSA-N. The full InChI is InChI=1S/C22H26FN7O4/c1-12(2)19-17(9-8-15(31)10-16(32)11-18(33)34)20(13-4-6-14(23)7-5-13)25-21(24-19)26-22-27-28-29-30(22)3/h4-9,12,15-16,31-32H,10-11H2,1-3H3,(H,33,34)(H,24,25,26,27,29)/b9-8+/t15-,16-/m1/s1.
What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 471.49 g/mol, XLogP of 2.27, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methyltetrazol-5-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 24825312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).