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

C25H30FN5O4 — CID 24825310

IUPAC(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(N(C)c2ccn(C)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C25H30FN5O4/c1-15(2)23-20(10-9-18(32)13-19(33)14-22(34)35)24(16-5-7-17(26)8-6-16)28-25(27-23)31(4)21-11-12-30(3)29-21/h5-12,15,18-19,32-33H,13-14H2,1-4H3,(H,34,35)/b10-9+/t18-,19-/m1/s1
InChIKeyMWAAOCBADJGDMI-BGGMYYEUSA-N
MW483.54 g/mol
LogP3.51
Rot. Bonds10

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

(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 24825310) has the molecular formula C25H30FN5O4 and a molecular weight of 483.54 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-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-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID24825310
Molecular FormulaC25H30FN5O4
Molecular Weight483.54 g/mol
Exact Mass483.23
IUPAC Name(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(N(C)c2ccn(C)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C25H30FN5O4/c1-15(2)23-20(10-9-18(32)13-19(33)14-22(34)35)24(16-5-7-17(26)8-6-16)28-25(27-23)31(4)21-11-12-30(3)29-21/h5-12,15,18-19,32-33H,13-14H2,1-4H3,(H,34,35)/b10-9+/t18-,19-/m1/s1
InChIKeyMWAAOCBADJGDMI-BGGMYYEUSA-N
XLogP3.51
TPSA124.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-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-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 24825310) is (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-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-[methyl-(1-methylpyrazol-3-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-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc(N(C)c2ccn(C)n2)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-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is MWAAOCBADJGDMI-BGGMYYEUSA-N. The full InChI is InChI=1S/C25H30FN5O4/c1-15(2)23-20(10-9-18(32)13-19(33)14-22(34)35)24(16-5-7-17(26)8-6-16)28-25(27-23)31(4)21-11-12-30(3)29-21/h5-12,15,18-19,32-33H,13-14H2,1-4H3,(H,34,35)/b10-9+/t18-,19-/m1/s1.
What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 483.54 g/mol, XLogP of 3.51, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 24825310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).