(3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

C30H38FN5O6S — CID 172676476

IUPAC(3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCc1nc(C)c(COC(=O)C[C@@H](O)C[C@H](O)/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)nc1C
InChIInChI=1S/C30H38FN5O6S/c1-17(2)28-25(29(21-8-10-22(31)11-9-21)35-30(34-28)36(6)43(7,40)41)13-12-23(37)14-24(38)15-27(39)42-16-26-20(5)32-18(3)19(4)33-26/h8-13,17,23-24,37-38H,14-16H2,1-7H3/b13-12+/t23-,24+/m1/s1
InChIKeyAOGOREPTYXROTF-ZBFVSKLGSA-N
MW615.73 g/mol
LogP3.78
Rot. Bonds12

About (3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

(3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 172676476) has the molecular formula C30H38FN5O6S and a molecular weight of 615.73 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID172676476
Molecular FormulaC30H38FN5O6S
Molecular Weight615.73 g/mol
Exact Mass615.25
IUPAC Name(3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCc1nc(C)c(COC(=O)C[C@@H](O)C[C@H](O)/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)nc1C
InChIInChI=1S/C30H38FN5O6S/c1-17(2)28-25(29(21-8-10-22(31)11-9-21)35-30(34-28)36(6)43(7,40)41)13-12-23(37)14-24(38)15-27(39)42-16-26-20(5)32-18(3)19(4)33-26/h8-13,17,23-24,37-38H,14-16H2,1-7H3/b13-12+/t23-,24+/m1/s1
InChIKeyAOGOREPTYXROTF-ZBFVSKLGSA-N
XLogP3.78
TPSA155.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.73
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

ethyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 46856303
tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 25178887
tert-butyl (Z,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 98048217
N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 58890795
CID 24783646
CID 24783646
calcium;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride;propan-2-amine
CID 173084502
acetic acid;(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 175366983
sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 71752112
zinc bis((E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
CID 164886571
2-[2-(dihydroxyamino)oxyethoxy]ethyl (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 89172981
calcium;copper;bis((3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid);hydride
CID 173079363
2,4-bis[(dihydroxyamino)oxy]hexyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 70651945

Frequently Asked Questions

What is the IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (CID 172676476) is (3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is Cc1nc(C)c(COC(=O)C[C@@H](O)C[C@H](O)/C=C/c2c(-c3ccc(F)cc3)nc(N(C)S(C)(=O)=O)nc2C(C)C)nc1C.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is AOGOREPTYXROTF-ZBFVSKLGSA-N. The full InChI is InChI=1S/C30H38FN5O6S/c1-17(2)28-25(29(21-8-10-22(31)11-9-21)35-30(34-28)36(6)43(7,40)41)13-12-23(37)14-24(38)15-27(39)42-16-26-20(5)32-18(3)19(4)33-26/h8-13,17,23-24,37-38H,14-16H2,1-7H3/b13-12+/t23-,24+/m1/s1.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?
(3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 615.73 g/mol, XLogP of 3.78, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-trimethylpyrazin-2-yl)methyl (E,3S,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 172676476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).