(E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile

C21H25FN4O2 — CID 137473192

IUPAC(E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile
SMILESCNc1nc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC#N)c(C(C)C)n1
InChIInChI=1S/C21H25FN4O2/c1-13(2)19-18(9-8-16(27)12-17(28)10-11-23)20(26-21(24-3)25-19)14-4-6-15(22)7-5-14/h4-9,13,16-17,27-28H,10,12H2,1-3H3,(H,24,25,26)/b9-8+/t16-,17+/m1/s1
InChIKeySDGUYFIATNAZNH-LJFOUZCWSA-N
MW384.46 g/mol
LogP3.49
Rot. Bonds8

About (E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile

(E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile (PubChem CID 137473192) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is (E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile.

Molecular Properties

Compound Name(E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile
PubChem CID137473192
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name(E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile
SMILESCNc1nc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC#N)c(C(C)C)n1
InChIInChI=1S/C21H25FN4O2/c1-13(2)19-18(9-8-16(27)12-17(28)10-11-23)20(26-21(24-3)25-19)14-4-6-15(22)7-5-14/h4-9,13,16-17,27-28H,10,12H2,1-3H3,(H,24,25,26)/b9-8+/t16-,17+/m1/s1
InChIKeySDGUYFIATNAZNH-LJFOUZCWSA-N
XLogP3.49
TPSA102.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane
CID 157122273
(E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 59712151
ethyl (3R,5S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 91546600
(E,3R,5S)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 45038891
(E,3S,5R)-7-[4-(4-fluorophenyl)-6-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-2-(methanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 139024945
ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde
CID 143766010
(3R,5S)-7-[4-(4-fluorophenyl)-2-[[1-methyl-3-(methylcarbamoyl)pyrazol-5-yl]amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 90768493
(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 91422552
N-[5-[(E,3S,5S)-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;tungsten
CID 58813326
sodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 24859651
calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
CID 87524084
cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 11763421

Frequently Asked Questions

What is the IUPAC name of (E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile?
The IUPAC name of (E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile (CID 137473192) is (E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile.
What is the SMILES notation for (E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile?
The canonical SMILES for (E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile is CNc1nc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC#N)c(C(C)C)n1.
What is the InChIKey of (E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile?
The InChIKey is SDGUYFIATNAZNH-LJFOUZCWSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-13(2)19-18(9-8-16(27)12-17(28)10-11-23)20(26-21(24-3)25-19)14-4-6-15(22)7-5-14/h4-9,13,16-17,27-28H,10,12H2,1-3H3,(H,24,25,26)/b9-8+/t16-,17+/m1/s1.
What are the key properties of (E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile?
(E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile has a molecular weight of 384.46 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,5S)-7-[4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enenitrile is sourced from PubChem (CID 137473192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).