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

C25H29FN5NaO4 — CID 24859925

IUPACsodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
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-].[Na+]
InChIInChI=1S/C25H30FN5O4.Na/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);/q;+1/p-1/b10-9+;/t18-,19-;/m1./s1
InChIKeyQQVAHYKUYKKURO-OSWQSNKQSA-M
MW505.53 g/mol
LogP-0.82
Rot. Bonds10

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

sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 24859925) has the molecular formula C25H29FN5NaO4 and a molecular weight of 505.53 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID24859925
Molecular FormulaC25H29FN5NaO4
Molecular Weight505.53 g/mol
Exact Mass505.21
IUPAC Namesodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
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-].[Na+]
InChIInChI=1S/C25H30FN5O4.Na/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);/q;+1/p-1/b10-9+;/t18-,19-;/m1./s1
InChIKeyQQVAHYKUYKKURO-OSWQSNKQSA-M
XLogP-0.82
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (CID 24859925) is sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate 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-].[Na+].
What is the InChIKey of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is QQVAHYKUYKKURO-OSWQSNKQSA-M. The full InChI is InChI=1S/C25H30FN5O4.Na/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);/q;+1/p-1/b10-9+;/t18-,19-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 505.53 g/mol, XLogP of -0.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl-(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 24859925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).