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

C24H27FN5NaO4 — CID 24859789

IUPACsodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc(Nc2ccn(C)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C24H28FN5O4.Na/c1-14(2)22-19(9-8-17(31)12-18(32)13-21(33)34)23(15-4-6-16(25)7-5-15)28-24(27-22)26-20-10-11-30(3)29-20;/h4-11,14,17-18,31-32H,12-13H2,1-3H3,(H,33,34)(H,26,27,28,29);/q;+1/p-1/b9-8+;/t17-,18-;/m1./s1
InChIKeyZVJUHXHPEJRRMA-SMUJUYJDSA-M
MW491.50 g/mol
LogP-0.85
Rot. Bonds10

About sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(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-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 24859789) has the molecular formula C24H27FN5NaO4 and a molecular weight of 491.50 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(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-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID24859789
Molecular FormulaC24H27FN5NaO4
Molecular Weight491.50 g/mol
Exact Mass491.19
IUPAC Namesodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCC(C)c1nc(Nc2ccn(C)n2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C24H28FN5O4.Na/c1-14(2)22-19(9-8-17(31)12-18(32)13-21(33)34)23(15-4-6-16(25)7-5-15)28-24(27-22)26-20-10-11-30(3)29-20;/h4-11,14,17-18,31-32H,12-13H2,1-3H3,(H,33,34)(H,26,27,28,29);/q;+1/p-1/b9-8+;/t17-,18-;/m1./s1
InChIKeyZVJUHXHPEJRRMA-SMUJUYJDSA-M
XLogP-0.85
TPSA136.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(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-[(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-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (CID 24859789) is sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(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-[(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-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nc(Nc2ccn(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-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is ZVJUHXHPEJRRMA-SMUJUYJDSA-M. The full InChI is InChI=1S/C24H28FN5O4.Na/c1-14(2)22-19(9-8-17(31)12-18(32)13-21(33)34)23(15-4-6-16(25)7-5-15)28-24(27-22)26-20-10-11-30(3)29-20;/h4-11,14,17-18,31-32H,12-13H2,1-3H3,(H,33,34)(H,26,27,28,29);/q;+1/p-1/b9-8+;/t17-,18-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(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-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 491.50 g/mol, XLogP of -0.85, 10 rotatable bonds, 3 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-[(1-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 24859789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).